benzyl N-[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate

C28H38N6O7S — CID 15513890

About benzyl N-[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (PubChem CID 15513890) has the molecular formula C28H38N6O7S and a molecular weight of 602.71 g/mol. Its IUPAC name is benzyl N-[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
• PubChem CID: 15513890
• Molecular Formula: C28H38N6O7S
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.25
• IUPAC Name: benzyl N-[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
• SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(OC)cc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H38N6O7S/c1-3-30-25(35)24-12-8-18-34(24)26(36)23(32-28(37)41-19-20-9-5-4-6-10-20)11-7-17-31-27(29)33-42(38,39)22-15-13-21(40-2)14-16-22/h4-6,9-10,13-16,23-24H,3,7-8,11-12,17-19H2,1-2H3,(H,30,35)(H,32,37)(H3,29,31,33)/t23-,24-/m0/s1
• InChIKey: HMMVTHRCKCNKQS-ZEQRLZLVSA-N
• XLogP: 1.49
• TPSA: 181.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (CID 15513890) is benzyl N-[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(OC)cc1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

The InChIKey is HMMVTHRCKCNKQS-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H38N6O7S/c1-3-30-25(35)24-12-8-18-34(24)26(36)23(32-28(37)41-19-20-9-5-4-6-10-20)11-7-17-31-27(29)33-42(38,39)22-15-13-21(40-2)14-16-22/h4-6,9-10,13-16,23-24H,3,7-8,11-12,17-19H2,1-2H3,(H,30,35)(H,32,37)(H3,29,31,33)/t23-,24-/m0/s1.

What are the key properties of benzyl N-[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate has a molecular weight of 602.71 g/mol, XLogP of 1.49, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-5-[[amino-[(4-methoxyphenyl)sulfonylamino]methylidene]amino]-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 15513890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).