benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-2-[[(2S)-1-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl]amino]pentanoyl]amino]-1-oxopentan-2-yl]carbamate

C38H49N7O5 — CID 24804481

About benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-2-[[(2S)-1-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl]amino]pentanoyl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-2-[[(2S)-1-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl]amino]pentanoyl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 24804481) has the molecular formula C38H49N7O5 and a molecular weight of 683.85 g/mol. Its IUPAC name is benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-2-[[(2S)-1-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl]amino]pentanoyl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-2-[[(2S)-1-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl]amino]pentanoyl]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 24804481
• Molecular Formula: C38H49N7O5
• Molecular Weight: 683.85 g/mol
• Exact Mass: 683.38
• IUPAC Name: benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-2-[[(2S)-1-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl]amino]pentanoyl]amino]-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](N[C@H](CNC(=O)/C=C/c1ccccc1)Cc1ccccc1)C(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C38H49N7O5/c1-27(2)23-33(43-31(24-29-15-8-4-9-16-29)25-42-34(46)21-20-28-13-6-3-7-14-28)36(48)45-35(47)32(19-12-22-41-37(39)40)44-38(49)50-26-30-17-10-5-11-18-30/h3-11,13-18,20-21,27,31-33,43H,12,19,22-26H2,1-2H3,(H,42,46)(H,44,49)(H4,39,40,41)(H,45,47,48)/b21-20+/t31-,32-,33-/m0/s1
• InChIKey: GZFBUQUTPOCFEQ-AHOPBGSLSA-N
• XLogP: 3.42
• TPSA: 190.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.85
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	6
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-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-2-[[(2S)-1-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl]amino]pentanoyl]amino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-2-[[(2S)-1-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl]amino]pentanoyl]amino]-1-oxopentan-2-yl]carbamate (CID 24804481) is benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-2-[[(2S)-1-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl]amino]pentanoyl]amino]-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-2-[[(2S)-1-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl]amino]pentanoyl]amino]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](N[C@H](CNC(=O)/C=C/c1ccccc1)Cc1ccccc1)C(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1.

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

The InChIKey is GZFBUQUTPOCFEQ-AHOPBGSLSA-N. The full InChI is InChI=1S/C38H49N7O5/c1-27(2)23-33(43-31(24-29-15-8-4-9-16-29)25-42-34(46)21-20-28-13-6-3-7-14-28)36(48)45-35(47)32(19-12-22-41-37(39)40)44-38(49)50-26-30-17-10-5-11-18-30/h3-11,13-18,20-21,27,31-33,43H,12,19,22-26H2,1-2H3,(H,42,46)(H,44,49)(H4,39,40,41)(H,45,47,48)/b21-20+/t31-,32-,33-/m0/s1.

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

benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-2-[[(2S)-1-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl]amino]pentanoyl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 683.85 g/mol, XLogP of 3.42, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-2-[[(2S)-1-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl]amino]pentanoyl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 24804481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).