N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,4-diazepane-1-carboxamide

C36H54N10O5 — CID 67152875

About N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,4-diazepane-1-carboxamide

N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,4-diazepane-1-carboxamide (PubChem CID 67152875) has the molecular formula C36H54N10O5 and a molecular weight of 706.89 g/mol. Its IUPAC name is N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,4-diazepane-1-carboxamide
• PubChem CID: 67152875
• Molecular Formula: C36H54N10O5
• Molecular Weight: 706.89 g/mol
• Exact Mass: 706.43
• IUPAC Name: N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,4-diazepane-1-carboxamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(=O)N1CCCNCC1
• InChI: InChI=1S/C36H54N10O5/c1-24(2)21-29(33(49)42-28(15-9-17-41-35(38)39)32(48)45-36(51)46-19-10-16-40-18-20-46)44-34(50)30(23-26-13-7-4-8-14-26)43-31(47)27(37)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30,40H,9-10,15-23,37H2,1-2H3,(H,42,49)(H,43,47)(H,44,50)(H4,38,39,41)(H,45,48,51)/t27-,28-,29-,30-/m1/s1
• InChIKey: SCWWJASCPISZCE-SKKKGAJSSA-N
• XLogP: -0.12
• TPSA: 239.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.89
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,4-diazepane-1-carboxamide?

The IUPAC name of N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,4-diazepane-1-carboxamide (CID 67152875) is N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,4-diazepane-1-carboxamide.

What is the SMILES notation for N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,4-diazepane-1-carboxamide?

The canonical SMILES for N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,4-diazepane-1-carboxamide is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(=O)N1CCCNCC1.

What is the InChIKey of N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,4-diazepane-1-carboxamide?

The InChIKey is SCWWJASCPISZCE-SKKKGAJSSA-N. The full InChI is InChI=1S/C36H54N10O5/c1-24(2)21-29(33(49)42-28(15-9-17-41-35(38)39)32(48)45-36(51)46-19-10-16-40-18-20-46)44-34(50)30(23-26-13-7-4-8-14-26)43-31(47)27(37)22-25-11-5-3-6-12-25/h3-8,11-14,24,27-30,40H,9-10,15-23,37H2,1-2H3,(H,42,49)(H,43,47)(H,44,50)(H4,38,39,41)(H,45,48,51)/t27-,28-,29-,30-/m1/s1.

What are the key properties of N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,4-diazepane-1-carboxamide?

N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,4-diazepane-1-carboxamide has a molecular weight of 706.89 g/mol, XLogP of -0.12, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 67152875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).