(4R,7S,10S)-1-[[(2S)-2-aminopropanoyl]amino]-N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(1H-indol-3-ylmethyl)-7-methyl-5,8-dioxo-15-prop-2-enyl-1,3,6,9,15-pentazacyclooctadec-17-yne-10-carboxamide

C45H64N12O6 — CID 138744566

About (4R,7S,10S)-1-[[(2S)-2-aminopropanoyl]amino]-N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(1H-indol-3-ylmethyl)-7-methyl-5,8-dioxo-15-prop-2-enyl-1,3,6,9,15-pentazacyclooctadec-17-yne-10-carboxamide

(4R,7S,10S)-1-[[(2S)-2-aminopropanoyl]amino]-N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(1H-indol-3-ylmethyl)-7-methyl-5,8-dioxo-15-prop-2-enyl-1,3,6,9,15-pentazacyclooctadec-17-yne-10-carboxamide (PubChem CID 138744566) has the molecular formula C45H64N12O6 and a molecular weight of 869.08 g/mol. Its IUPAC name is (4R,7S,10S)-1-[[(2S)-2-aminopropanoyl]amino]-N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(1H-indol-3-ylmethyl)-7-methyl-5,8-dioxo-15-prop-2-enyl-1,3,6,9,15-pentazacyclooctadec-17-yne-10-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S)-1-[[(2S)-2-aminopropanoyl]amino]-N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(1H-indol-3-ylmethyl)-7-methyl-5,8-dioxo-15-prop-2-enyl-1,3,6,9,15-pentazacyclooctadec-17-yne-10-carboxamide
• PubChem CID: 138744566
• Molecular Formula: C45H64N12O6
• Molecular Weight: 869.08 g/mol
• Exact Mass: 868.51
• IUPAC Name: (4R,7S,10S)-1-[[(2S)-2-aminopropanoyl]amino]-N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(1H-indol-3-ylmethyl)-7-methyl-5,8-dioxo-15-prop-2-enyl-1,3,6,9,15-pentazacyclooctadec-17-yne-10-carboxamide
• SMILES: C=CCN1CC#CN(NC(=O)[C@H](C)N)CN[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)CCCC1
• InChI: InChI=1S/C45H64N12O6/c1-4-22-56-23-13-11-20-37(43(61)54-39(26-32-15-6-5-7-16-32)45(63)52-36(40(48)58)19-10-12-21-46)53-42(60)31(3)51-44(62)38(27-33-28-49-35-18-9-8-17-34(33)35)50-29-57(25-14-24-56)55-41(59)30(2)47/h4-9,15-18,28,30-31,36-39,49-50H,1,10-13,19-24,26-27,29,46-47H2,2-3H3,(H2,48,58)(H,51,62)(H,52,63)(H,53,60)(H,54,61)(H,55,59)/t30-,31-,36-,37-,38+,39+/m0/s1
• InChIKey: JJRLYWWNTIBXLX-LETXHRAUSA-N
• XLogP: -0.24
• TPSA: 274.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.08
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S)-1-[[(2S)-2-aminopropanoyl]amino]-N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(1H-indol-3-ylmethyl)-7-methyl-5,8-dioxo-15-prop-2-enyl-1,3,6,9,15-pentazacyclooctadec-17-yne-10-carboxamide?

The IUPAC name of (4R,7S,10S)-1-[[(2S)-2-aminopropanoyl]amino]-N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(1H-indol-3-ylmethyl)-7-methyl-5,8-dioxo-15-prop-2-enyl-1,3,6,9,15-pentazacyclooctadec-17-yne-10-carboxamide (CID 138744566) is (4R,7S,10S)-1-[[(2S)-2-aminopropanoyl]amino]-N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(1H-indol-3-ylmethyl)-7-methyl-5,8-dioxo-15-prop-2-enyl-1,3,6,9,15-pentazacyclooctadec-17-yne-10-carboxamide.

What is the SMILES notation for (4R,7S,10S)-1-[[(2S)-2-aminopropanoyl]amino]-N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(1H-indol-3-ylmethyl)-7-methyl-5,8-dioxo-15-prop-2-enyl-1,3,6,9,15-pentazacyclooctadec-17-yne-10-carboxamide?

The canonical SMILES for (4R,7S,10S)-1-[[(2S)-2-aminopropanoyl]amino]-N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(1H-indol-3-ylmethyl)-7-methyl-5,8-dioxo-15-prop-2-enyl-1,3,6,9,15-pentazacyclooctadec-17-yne-10-carboxamide is C=CCN1CC#CN(NC(=O)[C@H](C)N)CN[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)CCCC1.

What is the InChIKey of (4R,7S,10S)-1-[[(2S)-2-aminopropanoyl]amino]-N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(1H-indol-3-ylmethyl)-7-methyl-5,8-dioxo-15-prop-2-enyl-1,3,6,9,15-pentazacyclooctadec-17-yne-10-carboxamide?

The InChIKey is JJRLYWWNTIBXLX-LETXHRAUSA-N. The full InChI is InChI=1S/C45H64N12O6/c1-4-22-56-23-13-11-20-37(43(61)54-39(26-32-15-6-5-7-16-32)45(63)52-36(40(48)58)19-10-12-21-46)53-42(60)31(3)51-44(62)38(27-33-28-49-35-18-9-8-17-34(33)35)50-29-57(25-14-24-56)55-41(59)30(2)47/h4-9,15-18,28,30-31,36-39,49-50H,1,10-13,19-24,26-27,29,46-47H2,2-3H3,(H2,48,58)(H,51,62)(H,52,63)(H,53,60)(H,54,61)(H,55,59)/t30-,31-,36-,37-,38+,39+/m0/s1.

What are the key properties of (4R,7S,10S)-1-[[(2S)-2-aminopropanoyl]amino]-N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(1H-indol-3-ylmethyl)-7-methyl-5,8-dioxo-15-prop-2-enyl-1,3,6,9,15-pentazacyclooctadec-17-yne-10-carboxamide?

(4R,7S,10S)-1-[[(2S)-2-aminopropanoyl]amino]-N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(1H-indol-3-ylmethyl)-7-methyl-5,8-dioxo-15-prop-2-enyl-1,3,6,9,15-pentazacyclooctadec-17-yne-10-carboxamide has a molecular weight of 869.08 g/mol, XLogP of -0.24, 17 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S)-1-[[(2S)-2-aminopropanoyl]amino]-N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(1H-indol-3-ylmethyl)-7-methyl-5,8-dioxo-15-prop-2-enyl-1,3,6,9,15-pentazacyclooctadec-17-yne-10-carboxamide is sourced from PubChem (CID 138744566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).