benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[methyl-[2-[[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate

C31H43N7O5 — CID 91400474

About benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[methyl-[2-[[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[methyl-[2-[[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 91400474) has the molecular formula C31H43N7O5 and a molecular weight of 593.73 g/mol. Its IUPAC name is benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[methyl-[2-[[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[methyl-[2-[[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 91400474
• Molecular Formula: C31H43N7O5
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.33
• IUPAC Name: benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[methyl-[2-[[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)[C@@H](CNC(=O)C=Cc1ccccc1)NC(=O)CN(C)C(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H43N7O5/c1-22(2)26(19-35-27(39)17-16-23-11-6-4-7-12-23)36-28(40)20-38(3)29(41)25(15-10-18-34-30(32)33)37-31(42)43-21-24-13-8-5-9-14-24/h4-9,11-14,16-17,22,25-26H,10,15,18-21H2,1-3H3,(H,35,39)(H,36,40)(H,37,42)(H4,32,33,34)/t25-,26+/m0/s1
• InChIKey: FONSHZGXIQOJMG-IZZNHLLZSA-N
• XLogP: 1.76
• TPSA: 181.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[methyl-[2-[[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[methyl-[2-[[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate (CID 91400474) is benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[methyl-[2-[[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[methyl-[2-[[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[methyl-[2-[[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate is CC(C)[C@@H](CNC(=O)C=Cc1ccccc1)NC(=O)CN(C)C(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[methyl-[2-[[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate?

The InChIKey is FONSHZGXIQOJMG-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H43N7O5/c1-22(2)26(19-35-27(39)17-16-23-11-6-4-7-12-23)36-28(40)20-38(3)29(41)25(15-10-18-34-30(32)33)37-31(42)43-21-24-13-8-5-9-14-24/h4-9,11-14,16-17,22,25-26H,10,15,18-21H2,1-3H3,(H,35,39)(H,36,40)(H,37,42)(H4,32,33,34)/t25-,26+/m0/s1.

What are the key properties of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[methyl-[2-[[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[methyl-[2-[[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 593.73 g/mol, XLogP of 1.76, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[methyl-[2-[[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 91400474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).