(3S)-3-(dimethylamino)-N-[5-[4-[(2S)-2-[(4Z,7S)-7-(dimethylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-[methyl(2-oxopropyl)amino]-3-oxopropyl]phenyl]-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]-N-methyl-4-oxopentanamide

C42H66N6O7 — CID 176832268

About (3S)-3-(dimethylamino)-N-[5-[4-[(2S)-2-[(4Z,7S)-7-(dimethylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-[methyl(2-oxopropyl)amino]-3-oxopropyl]phenyl]-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]-N-methyl-4-oxopentanamide

(3S)-3-(dimethylamino)-N-[5-[4-[(2S)-2-[(4Z,7S)-7-(dimethylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-[methyl(2-oxopropyl)amino]-3-oxopropyl]phenyl]-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]-N-methyl-4-oxopentanamide (PubChem CID 176832268) has the molecular formula C42H66N6O7 and a molecular weight of 767.02 g/mol. Its IUPAC name is (3S)-3-(dimethylamino)-N-[5-[4-[(2S)-2-[(4Z,7S)-7-(dimethylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-[methyl(2-oxopropyl)amino]-3-oxopropyl]phenyl]-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]-N-methyl-4-oxopentanamide.

Molecular Properties

• Compound Name: (3S)-3-(dimethylamino)-N-[5-[4-[(2S)-2-[(4Z,7S)-7-(dimethylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-[methyl(2-oxopropyl)amino]-3-oxopropyl]phenyl]-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]-N-methyl-4-oxopentanamide
• PubChem CID: 176832268
• Molecular Formula: C42H66N6O7
• Molecular Weight: 767.02 g/mol
• Exact Mass: 766.50
• IUPAC Name: (3S)-3-(dimethylamino)-N-[5-[4-[(2S)-2-[(4Z,7S)-7-(dimethylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-[methyl(2-oxopropyl)amino]-3-oxopropyl]phenyl]-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]-N-methyl-4-oxopentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)C(CCCc1ccc(C[C@@H](C(=O)N(C)CC(C)=O)N2CC/C=C\C[C@H](N(C)C)C2=O)cc1)N(C)C(=O)C[C@@H](C(C)=O)N(C)C)C(C)=O
• InChI: InChI=1S/C42H66N6O7/c1-12-28(2)39(31(5)51)43-40(53)34(47(11)38(52)26-36(30(4)50)45(8)9)19-16-17-32-20-22-33(23-21-32)25-37(41(54)46(10)27-29(3)49)48-24-15-13-14-18-35(42(48)55)44(6)7/h13-14,20-23,28,34-37,39H,12,15-19,24-27H2,1-11H3,(H,43,53)/b14-13-/t28-,34?,35-,36-,37-,39-/m0/s1
• InChIKey: CFOPHTBLKBHHNX-MRHFWYONSA-N
• XLogP: 2.93
• TPSA: 147.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.02
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(dimethylamino)-N-[5-[4-[(2S)-2-[(4Z,7S)-7-(dimethylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-[methyl(2-oxopropyl)amino]-3-oxopropyl]phenyl]-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]-N-methyl-4-oxopentanamide?

The IUPAC name of (3S)-3-(dimethylamino)-N-[5-[4-[(2S)-2-[(4Z,7S)-7-(dimethylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-[methyl(2-oxopropyl)amino]-3-oxopropyl]phenyl]-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]-N-methyl-4-oxopentanamide (CID 176832268) is (3S)-3-(dimethylamino)-N-[5-[4-[(2S)-2-[(4Z,7S)-7-(dimethylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-[methyl(2-oxopropyl)amino]-3-oxopropyl]phenyl]-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]-N-methyl-4-oxopentanamide.

What is the SMILES notation for (3S)-3-(dimethylamino)-N-[5-[4-[(2S)-2-[(4Z,7S)-7-(dimethylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-[methyl(2-oxopropyl)amino]-3-oxopropyl]phenyl]-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]-N-methyl-4-oxopentanamide?

The canonical SMILES for (3S)-3-(dimethylamino)-N-[5-[4-[(2S)-2-[(4Z,7S)-7-(dimethylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-[methyl(2-oxopropyl)amino]-3-oxopropyl]phenyl]-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]-N-methyl-4-oxopentanamide is CC[C@H](C)[C@H](NC(=O)C(CCCc1ccc(C[C@@H](C(=O)N(C)CC(C)=O)N2CC/C=C\C[C@H](N(C)C)C2=O)cc1)N(C)C(=O)C[C@@H](C(C)=O)N(C)C)C(C)=O.

What is the InChIKey of (3S)-3-(dimethylamino)-N-[5-[4-[(2S)-2-[(4Z,7S)-7-(dimethylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-[methyl(2-oxopropyl)amino]-3-oxopropyl]phenyl]-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]-N-methyl-4-oxopentanamide?

The InChIKey is CFOPHTBLKBHHNX-MRHFWYONSA-N. The full InChI is InChI=1S/C42H66N6O7/c1-12-28(2)39(31(5)51)43-40(53)34(47(11)38(52)26-36(30(4)50)45(8)9)19-16-17-32-20-22-33(23-21-32)25-37(41(54)46(10)27-29(3)49)48-24-15-13-14-18-35(42(48)55)44(6)7/h13-14,20-23,28,34-37,39H,12,15-19,24-27H2,1-11H3,(H,43,53)/b14-13-/t28-,34?,35-,36-,37-,39-/m0/s1.

What are the key properties of (3S)-3-(dimethylamino)-N-[5-[4-[(2S)-2-[(4Z,7S)-7-(dimethylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-[methyl(2-oxopropyl)amino]-3-oxopropyl]phenyl]-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]-N-methyl-4-oxopentanamide?

(3S)-3-(dimethylamino)-N-[5-[4-[(2S)-2-[(4Z,7S)-7-(dimethylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-[methyl(2-oxopropyl)amino]-3-oxopropyl]phenyl]-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]-N-methyl-4-oxopentanamide has a molecular weight of 767.02 g/mol, XLogP of 2.93, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(dimethylamino)-N-[5-[4-[(2S)-2-[(4Z,7S)-7-(dimethylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-[methyl(2-oxopropyl)amino]-3-oxopropyl]phenyl]-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]-N-methyl-4-oxopentanamide is sourced from PubChem (CID 176832268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).