N-[(2S)-1-[[6-amino-1-[(4-methoxyphenyl)sulfamoyl]hexan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide

C28H41N5O8S2 — CID 91096600

About N-[(2S)-1-[[6-amino-1-[(4-methoxyphenyl)sulfamoyl]hexan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[6-amino-1-[(4-methoxyphenyl)sulfamoyl]hexan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 91096600) has the molecular formula C28H41N5O8S2 and a molecular weight of 639.80 g/mol. Its IUPAC name is N-[(2S)-1-[[6-amino-1-[(4-methoxyphenyl)sulfamoyl]hexan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[6-amino-1-[(4-methoxyphenyl)sulfamoyl]hexan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide
• PubChem CID: 91096600
• Molecular Formula: C28H41N5O8S2
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.24
• IUPAC Name: N-[(2S)-1-[[6-amino-1-[(4-methoxyphenyl)sulfamoyl]hexan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide
• SMILES: COc1ccc(NS(=O)(=O)CC(CCCCN)NC(=O)[C@@H](CS(=O)(=O)Cc2ccccc2)NC(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C28H41N5O8S2/c1-40-25-12-10-23(11-13-25)32-43(38,39)20-24(9-5-6-14-29)30-27(34)26(31-28(35)33-15-17-41-18-16-33)21-42(36,37)19-22-7-3-2-4-8-22/h2-4,7-8,10-13,24,26,32H,5-6,9,14-21,29H2,1H3,(H,30,34)(H,31,35)/t24?,26-/m1/s1
• InChIKey: HJTHDOZBXZPTFK-JUERFOTFSA-N
• XLogP: 1.08
• TPSA: 186.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[6-amino-1-[(4-methoxyphenyl)sulfamoyl]hexan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide?

The IUPAC name of N-[(2S)-1-[[6-amino-1-[(4-methoxyphenyl)sulfamoyl]hexan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 91096600) is N-[(2S)-1-[[6-amino-1-[(4-methoxyphenyl)sulfamoyl]hexan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[6-amino-1-[(4-methoxyphenyl)sulfamoyl]hexan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[[6-amino-1-[(4-methoxyphenyl)sulfamoyl]hexan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide is COc1ccc(NS(=O)(=O)CC(CCCCN)NC(=O)[C@@H](CS(=O)(=O)Cc2ccccc2)NC(=O)N2CCOCC2)cc1.

What is the InChIKey of N-[(2S)-1-[[6-amino-1-[(4-methoxyphenyl)sulfamoyl]hexan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide?

The InChIKey is HJTHDOZBXZPTFK-JUERFOTFSA-N. The full InChI is InChI=1S/C28H41N5O8S2/c1-40-25-12-10-23(11-13-25)32-43(38,39)20-24(9-5-6-14-29)30-27(34)26(31-28(35)33-15-17-41-18-16-33)21-42(36,37)19-22-7-3-2-4-8-22/h2-4,7-8,10-13,24,26,32H,5-6,9,14-21,29H2,1H3,(H,30,34)(H,31,35)/t24?,26-/m1/s1.

What are the key properties of N-[(2S)-1-[[6-amino-1-[(4-methoxyphenyl)sulfamoyl]hexan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide?

N-[(2S)-1-[[6-amino-1-[(4-methoxyphenyl)sulfamoyl]hexan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 639.80 g/mol, XLogP of 1.08, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[6-amino-1-[(4-methoxyphenyl)sulfamoyl]hexan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 91096600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).