benzyl N-[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]carbamate

C34H49N7O5 — CID 66657849

About benzyl N-[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]carbamate

benzyl N-[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]carbamate (PubChem CID 66657849) has the molecular formula C34H49N7O5 and a molecular weight of 635.81 g/mol. Its IUPAC name is benzyl N-[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]carbamate
• PubChem CID: 66657849
• Molecular Formula: C34H49N7O5
• Molecular Weight: 635.81 g/mol
• Exact Mass: 635.38
• IUPAC Name: benzyl N-[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]carbamate
• SMILES: CC(C)C[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N(C(=O)OCc1ccccc1)[C@H](CNC(=O)/C=C/c1ccccc1)C(C)C
• InChI: InChI=1S/C34H49N7O5/c1-23(2)20-28(40-31(43)27(35)16-11-19-38-33(36)37)32(44)41(34(45)46-22-26-14-9-6-10-15-26)29(24(3)4)21-39-30(42)18-17-25-12-7-5-8-13-25/h5-10,12-15,17-18,23-24,27-29H,11,16,19-22,35H2,1-4H3,(H,39,42)(H,40,43)(H4,36,37,38)/b18-17+/t27-,28+,29+/m0/s1
• InChIKey: YSXAMJQGIDYZDX-SRZNSZEISA-N
• XLogP: 2.92
• TPSA: 195.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.81
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]carbamate (CID 66657849) is benzyl N-[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]carbamate is CC(C)C[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N(C(=O)OCc1ccccc1)[C@H](CNC(=O)/C=C/c1ccccc1)C(C)C.

What is the InChIKey of benzyl N-[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]carbamate?

The InChIKey is YSXAMJQGIDYZDX-SRZNSZEISA-N. The full InChI is InChI=1S/C34H49N7O5/c1-23(2)20-28(40-31(43)27(35)16-11-19-38-33(36)37)32(44)41(34(45)46-22-26-14-9-6-10-15-26)29(24(3)4)21-39-30(42)18-17-25-12-7-5-8-13-25/h5-10,12-15,17-18,23-24,27-29H,11,16,19-22,35H2,1-4H3,(H,39,42)(H,40,43)(H4,36,37,38)/b18-17+/t27-,28+,29+/m0/s1.

What are the key properties of benzyl N-[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]carbamate?

benzyl N-[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]carbamate has a molecular weight of 635.81 g/mol, XLogP of 2.92, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 66657849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).