benzyl N-[(Z)-3-amino-4-[amino-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-phenylbut-3-en-2-yl]carbamate

C31H39N7O5 — CID 144870706

About benzyl N-[(Z)-3-amino-4-[amino-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-phenylbut-3-en-2-yl]carbamate

benzyl N-[(Z)-3-amino-4-[amino-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-phenylbut-3-en-2-yl]carbamate (PubChem CID 144870706) has the molecular formula C31H39N7O5 and a molecular weight of 589.70 g/mol. Its IUPAC name is benzyl N-[(Z)-3-amino-4-[amino-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-phenylbut-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(Z)-3-amino-4-[amino-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-phenylbut-3-en-2-yl]carbamate
• PubChem CID: 144870706
• Molecular Formula: C31H39N7O5
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.30
• IUPAC Name: benzyl N-[(Z)-3-amino-4-[amino-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-phenylbut-3-en-2-yl]carbamate
• SMILES: NC(=O)NCCCC(C(=O)Nc1ccc(CO)cc1)N(N)/C=C(\N)C(Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H39N7O5/c32-26(27(18-22-8-3-1-4-9-22)37-31(42)43-21-24-10-5-2-6-11-24)19-38(34)28(12-7-17-35-30(33)41)29(40)36-25-15-13-23(20-39)14-16-25/h1-6,8-11,13-16,19,27-28,39H,7,12,17-18,20-21,32,34H2,(H,36,40)(H,37,42)(H3,33,35,41)/b26-19-
• InChIKey: LABWZOFMAVPHEE-XHPQRKPJSA-N
• XLogP: 2.45
• TPSA: 198.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(Z)-3-amino-4-[amino-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-phenylbut-3-en-2-yl]carbamate?

The IUPAC name of benzyl N-[(Z)-3-amino-4-[amino-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-phenylbut-3-en-2-yl]carbamate (CID 144870706) is benzyl N-[(Z)-3-amino-4-[amino-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-phenylbut-3-en-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(Z)-3-amino-4-[amino-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-phenylbut-3-en-2-yl]carbamate?

The canonical SMILES for benzyl N-[(Z)-3-amino-4-[amino-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-phenylbut-3-en-2-yl]carbamate is NC(=O)NCCCC(C(=O)Nc1ccc(CO)cc1)N(N)/C=C(\N)C(Cc1ccccc1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(Z)-3-amino-4-[amino-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-phenylbut-3-en-2-yl]carbamate?

The InChIKey is LABWZOFMAVPHEE-XHPQRKPJSA-N. The full InChI is InChI=1S/C31H39N7O5/c32-26(27(18-22-8-3-1-4-9-22)37-31(42)43-21-24-10-5-2-6-11-24)19-38(34)28(12-7-17-35-30(33)41)29(40)36-25-15-13-23(20-39)14-16-25/h1-6,8-11,13-16,19,27-28,39H,7,12,17-18,20-21,32,34H2,(H,36,40)(H,37,42)(H3,33,35,41)/b26-19-.

What are the key properties of benzyl N-[(Z)-3-amino-4-[amino-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-phenylbut-3-en-2-yl]carbamate?

benzyl N-[(Z)-3-amino-4-[amino-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-phenylbut-3-en-2-yl]carbamate has a molecular weight of 589.70 g/mol, XLogP of 2.45, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(Z)-3-amino-4-[amino-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-1-phenylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 144870706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).