General Information of the Compound
| Compound ID |
CP0560171
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| Compound Name |
(2S)-2-[[(2S)-2-[[(3S)-2-[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
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| Formula |
C39H64N12O8
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| Molecular Weight |
829.017
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2cc(O)ccc2CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)(C)C)C(O)=O
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| InChI |
InChI=1S/C39H64N12O8/c1-21(2)17-27(36(58)59)48-33(55)30(39(3,4)5)49-32(54)29-19-23-18-24(52)13-12-22(23)20-51(29)35(57)28-11-8-16-50(28)34(56)26(10-7-15-46-38(43)44)47-31(53)25(40)9-6-14-45-37(41)42/h12-13,18,21,25-30,52H,6-11,14-17,19-20,40H2,1-5H3,(H,47,53)(H,48,55)(H,49,54)(H,58,59)(H4,41,42,45)(H4,43,44,46)/t25-,26-,27-,28-,29-,30+/m0/s1
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| InChIKey |
PCQIEOWKCYQHGY-NXUCNJKMSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02429, Neurotensin receptor type 1
Protein ID: PT02626, Neurotensin receptor type 2