(4R,7S,10S)-1-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-2,5,8-trioxo-15-propan-2-yl-1,3,6,9,15-pentazacyclooctadec-16-yne-10-carboxamide

C42H59N11O6 — CID 138744692

About (4R,7S,10S)-1-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-2,5,8-trioxo-15-propan-2-yl-1,3,6,9,15-pentazacyclooctadec-16-yne-10-carboxamide

(4R,7S,10S)-1-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-2,5,8-trioxo-15-propan-2-yl-1,3,6,9,15-pentazacyclooctadec-16-yne-10-carboxamide (PubChem CID 138744692) has the molecular formula C42H59N11O6 and a molecular weight of 814.01 g/mol. Its IUPAC name is (4R,7S,10S)-1-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-2,5,8-trioxo-15-propan-2-yl-1,3,6,9,15-pentazacyclooctadec-16-yne-10-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S)-1-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-2,5,8-trioxo-15-propan-2-yl-1,3,6,9,15-pentazacyclooctadec-16-yne-10-carboxamide
• PubChem CID: 138744692
• Molecular Formula: C42H59N11O6
• Molecular Weight: 814.01 g/mol
• Exact Mass: 813.46
• IUPAC Name: (4R,7S,10S)-1-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-2,5,8-trioxo-15-propan-2-yl-1,3,6,9,15-pentazacyclooctadec-16-yne-10-carboxamide
• SMILES: CC(C)N1C#CCN(N)C(=O)N[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/C42H59N11O6/c1-27(2)52-21-12-10-19-34(39(56)50-35(24-29-14-5-4-6-15-29)41(58)48-33(37(44)54)18-9-11-20-43)49-38(55)28(3)47-40(57)36(51-42(59)53(45)23-13-22-52)25-30-26-46-32-17-8-7-16-31(30)32/h4-8,14-17,26-28,33-36,46H,9-12,18-21,23-25,43,45H2,1-3H3,(H2,44,54)(H,47,57)(H,48,58)(H,49,55)(H,50,56)(H,51,59)/t28-,33-,34-,35+,36+/m0/s1
• InChIKey: PYWXQQOGFVFLQK-TZMBKULDSA-N
• XLogP: 0.64
• TPSA: 262.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.01
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S)-1-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-2,5,8-trioxo-15-propan-2-yl-1,3,6,9,15-pentazacyclooctadec-16-yne-10-carboxamide?

The IUPAC name of (4R,7S,10S)-1-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-2,5,8-trioxo-15-propan-2-yl-1,3,6,9,15-pentazacyclooctadec-16-yne-10-carboxamide (CID 138744692) is (4R,7S,10S)-1-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-2,5,8-trioxo-15-propan-2-yl-1,3,6,9,15-pentazacyclooctadec-16-yne-10-carboxamide.

What is the SMILES notation for (4R,7S,10S)-1-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-2,5,8-trioxo-15-propan-2-yl-1,3,6,9,15-pentazacyclooctadec-16-yne-10-carboxamide?

The canonical SMILES for (4R,7S,10S)-1-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-2,5,8-trioxo-15-propan-2-yl-1,3,6,9,15-pentazacyclooctadec-16-yne-10-carboxamide is CC(C)N1C#CCN(N)C(=O)N[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-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-2,5,8-trioxo-15-propan-2-yl-1,3,6,9,15-pentazacyclooctadec-16-yne-10-carboxamide?

The InChIKey is PYWXQQOGFVFLQK-TZMBKULDSA-N. The full InChI is InChI=1S/C42H59N11O6/c1-27(2)52-21-12-10-19-34(39(56)50-35(24-29-14-5-4-6-15-29)41(58)48-33(37(44)54)18-9-11-20-43)49-38(55)28(3)47-40(57)36(51-42(59)53(45)23-13-22-52)25-30-26-46-32-17-8-7-16-31(30)32/h4-8,14-17,26-28,33-36,46H,9-12,18-21,23-25,43,45H2,1-3H3,(H2,44,54)(H,47,57)(H,48,58)(H,49,55)(H,50,56)(H,51,59)/t28-,33-,34-,35+,36+/m0/s1.

What are the key properties of (4R,7S,10S)-1-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-2,5,8-trioxo-15-propan-2-yl-1,3,6,9,15-pentazacyclooctadec-16-yne-10-carboxamide?

(4R,7S,10S)-1-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-2,5,8-trioxo-15-propan-2-yl-1,3,6,9,15-pentazacyclooctadec-16-yne-10-carboxamide has a molecular weight of 814.01 g/mol, XLogP of 0.64, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S)-1-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-2,5,8-trioxo-15-propan-2-yl-1,3,6,9,15-pentazacyclooctadec-16-yne-10-carboxamide is sourced from PubChem (CID 138744692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).