(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide

C37H61N9O7 — CID 10169285

About (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide

(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide (PubChem CID 10169285) has the molecular formula C37H61N9O7 and a molecular weight of 743.95 g/mol. Its IUPAC name is (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide
• PubChem CID: 10169285
• Molecular Formula: C37H61N9O7
• Molecular Weight: 743.95 g/mol
• Exact Mass: 743.47
• IUPAC Name: (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C37H61N9O7/c1-24(2)21-30-37(53)46-31(22-26-13-5-4-6-14-26)33(49)41-23-32(48)40-20-12-9-17-29(36(52)45-30)44-35(51)28(16-8-11-19-39)43-34(50)27(42-25(3)47)15-7-10-18-38/h4-6,13-14,24,27-31H,7-12,15-23,38-39H2,1-3H3,(H,40,48)(H,41,49)(H,42,47)(H,43,50)(H,44,51)(H,45,52)(H,46,53)/t27-,28-,29-,30-,31-/m0/s1
• InChIKey: ZXWJCSQLGVJIDJ-QKUYTOGTSA-N
• XLogP: -0.61
• TPSA: 255.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.95
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide?

The IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide (CID 10169285) is (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide?

The canonical SMILES for (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide?

The InChIKey is ZXWJCSQLGVJIDJ-QKUYTOGTSA-N. The full InChI is InChI=1S/C37H61N9O7/c1-24(2)21-30-37(53)46-31(22-26-13-5-4-6-14-26)33(49)41-23-32(48)40-20-12-9-17-29(36(52)45-30)44-35(51)28(16-8-11-19-39)43-34(50)27(42-25(3)47)15-7-10-18-38/h4-6,13-14,24,27-31H,7-12,15-23,38-39H2,1-3H3,(H,40,48)(H,41,49)(H,42,47)(H,43,50)(H,44,51)(H,45,52)(H,46,53)/t27-,28-,29-,30-,31-/m0/s1.

What are the key properties of (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide?

(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide has a molecular weight of 743.95 g/mol, XLogP of -0.61, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 10169285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).