[(E,6R)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[1-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]propan-2-yl]-N-methylcarbamate

C39H53N7O4 — CID 176556970

About [(E,6R)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[1-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]propan-2-yl]-N-methylcarbamate

[(E,6R)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[1-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]propan-2-yl]-N-methylcarbamate (PubChem CID 176556970) has the molecular formula C39H53N7O4 and a molecular weight of 683.90 g/mol. Its IUPAC name is [(E,6R)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[1-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]propan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(E,6R)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[1-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]propan-2-yl]-N-methylcarbamate
• PubChem CID: 176556970
• Molecular Formula: C39H53N7O4
• Molecular Weight: 683.90 g/mol
• Exact Mass: 683.42
• IUPAC Name: [(E,6R)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[1-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]propan-2-yl]-N-methylcarbamate
• SMILES: C/C=C(/OC(=O)N(C)C(C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H53N7O4/c1-7-34(39(26-28(2)45(4)5,31-20-13-9-14-21-31)32-22-15-10-16-23-32)50-38(49)46(6)29(3)27-43-36(48)33(24-17-25-42-37(40)41)44-35(47)30-18-11-8-12-19-30/h7-16,18-23,28-29,33H,17,24-27H2,1-6H3,(H,43,48)(H,44,47)(H4,40,41,42)/b34-7+/t28-,29?,33+/m1/s1
• InChIKey: LGAIPZZVRLXBKN-AYOMDCGMSA-N
• XLogP: 4.64
• TPSA: 155.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.90
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,6R)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[1-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]propan-2-yl]-N-methylcarbamate?

The IUPAC name of [(E,6R)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[1-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]propan-2-yl]-N-methylcarbamate (CID 176556970) is [(E,6R)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[1-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]propan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [(E,6R)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[1-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]propan-2-yl]-N-methylcarbamate?

The canonical SMILES for [(E,6R)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[1-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]propan-2-yl]-N-methylcarbamate is C/C=C(/OC(=O)N(C)C(C)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)c1ccccc1)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1.

What is the InChIKey of [(E,6R)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[1-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]propan-2-yl]-N-methylcarbamate?

The InChIKey is LGAIPZZVRLXBKN-AYOMDCGMSA-N. The full InChI is InChI=1S/C39H53N7O4/c1-7-34(39(26-28(2)45(4)5,31-20-13-9-14-21-31)32-22-15-10-16-23-32)50-38(49)46(6)29(3)27-43-36(48)33(24-17-25-42-37(40)41)44-35(47)30-18-11-8-12-19-30/h7-16,18-23,28-29,33H,17,24-27H2,1-6H3,(H,43,48)(H,44,47)(H4,40,41,42)/b34-7+/t28-,29?,33+/m1/s1.

What are the key properties of [(E,6R)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[1-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]propan-2-yl]-N-methylcarbamate?

[(E,6R)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[1-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]propan-2-yl]-N-methylcarbamate has a molecular weight of 683.90 g/mol, XLogP of 4.64, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,6R)-6-(dimethylamino)-4,4-diphenylhept-2-en-3-yl] N-[1-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]propan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 176556970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).