benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[5-[1-(phenylmethoxycarbonylamino)ethyl]thiophene-2-carbonyl]hydrazinyl]pentan-2-yl]carbamate

C29H34N4O6S — CID 10076652

About benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[5-[1-(phenylmethoxycarbonylamino)ethyl]thiophene-2-carbonyl]hydrazinyl]pentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[5-[1-(phenylmethoxycarbonylamino)ethyl]thiophene-2-carbonyl]hydrazinyl]pentan-2-yl]carbamate (PubChem CID 10076652) has the molecular formula C29H34N4O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[5-[1-(phenylmethoxycarbonylamino)ethyl]thiophene-2-carbonyl]hydrazinyl]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[5-[1-(phenylmethoxycarbonylamino)ethyl]thiophene-2-carbonyl]hydrazinyl]pentan-2-yl]carbamate
• PubChem CID: 10076652
• Molecular Formula: C29H34N4O6S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.22
• IUPAC Name: benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[5-[1-(phenylmethoxycarbonylamino)ethyl]thiophene-2-carbonyl]hydrazinyl]pentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1ccc(C(C)NC(=O)OCc2ccccc2)s1
• InChI: InChI=1S/C29H34N4O6S/c1-19(2)16-23(31-29(37)39-18-22-12-8-5-9-13-22)26(34)32-33-27(35)25-15-14-24(40-25)20(3)30-28(36)38-17-21-10-6-4-7-11-21/h4-15,19-20,23H,16-18H2,1-3H3,(H,30,36)(H,31,37)(H,32,34)(H,33,35)/t20?,23-/m0/s1
• InChIKey: AEYKGPZXJDAIFN-AKRCKQFNSA-N
• XLogP: 4.84
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[5-[1-(phenylmethoxycarbonylamino)ethyl]thiophene-2-carbonyl]hydrazinyl]pentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[5-[1-(phenylmethoxycarbonylamino)ethyl]thiophene-2-carbonyl]hydrazinyl]pentan-2-yl]carbamate (CID 10076652) is benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[5-[1-(phenylmethoxycarbonylamino)ethyl]thiophene-2-carbonyl]hydrazinyl]pentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[5-[1-(phenylmethoxycarbonylamino)ethyl]thiophene-2-carbonyl]hydrazinyl]pentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[5-[1-(phenylmethoxycarbonylamino)ethyl]thiophene-2-carbonyl]hydrazinyl]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)c1ccc(C(C)NC(=O)OCc2ccccc2)s1.

What is the InChIKey of benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[5-[1-(phenylmethoxycarbonylamino)ethyl]thiophene-2-carbonyl]hydrazinyl]pentan-2-yl]carbamate?

The InChIKey is AEYKGPZXJDAIFN-AKRCKQFNSA-N. The full InChI is InChI=1S/C29H34N4O6S/c1-19(2)16-23(31-29(37)39-18-22-12-8-5-9-13-22)26(34)32-33-27(35)25-15-14-24(40-25)20(3)30-28(36)38-17-21-10-6-4-7-11-21/h4-15,19-20,23H,16-18H2,1-3H3,(H,30,36)(H,31,37)(H,32,34)(H,33,35)/t20?,23-/m0/s1.

What are the key properties of benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[5-[1-(phenylmethoxycarbonylamino)ethyl]thiophene-2-carbonyl]hydrazinyl]pentan-2-yl]carbamate?

benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[5-[1-(phenylmethoxycarbonylamino)ethyl]thiophene-2-carbonyl]hydrazinyl]pentan-2-yl]carbamate has a molecular weight of 566.68 g/mol, XLogP of 4.84, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-4-methyl-1-oxo-1-[2-[5-[1-(phenylmethoxycarbonylamino)ethyl]thiophene-2-carbonyl]hydrazinyl]pentan-2-yl]carbamate is sourced from PubChem (CID 10076652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).