N-[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide

C35H47N5O7S — CID 118727995

About N-[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide

N-[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide (PubChem CID 118727995) has the molecular formula C35H47N5O7S and a molecular weight of 681.86 g/mol. Its IUPAC name is N-[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide
• PubChem CID: 118727995
• Molecular Formula: C35H47N5O7S
• Molecular Weight: 681.86 g/mol
• Exact Mass: 681.32
• IUPAC Name: N-[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide
• SMILES: Cc1c(O)cccc1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C35H47N5O7S/c1-25(2)21-40(48(45,46)29-14-12-28(36)13-15-29)22-33(42)30(20-27-8-5-4-6-9-27)37-34(43)23-39(31-10-7-11-32(41)26(31)3)24-35(44)38-16-18-47-19-17-38/h4-15,25,30,33,41-42H,16-24,36H2,1-3H3,(H,37,43)/t30-,33-/m0/s1
• InChIKey: ZOFFJQXBYMKMRF-DITALETJSA-N
• XLogP: 2.38
• TPSA: 165.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.86
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide?

The IUPAC name of N-[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide (CID 118727995) is N-[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide.

What is the SMILES notation for N-[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide?

The canonical SMILES for N-[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide is Cc1c(O)cccc1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)CC(=O)N1CCOCC1.

What is the InChIKey of N-[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide?

The InChIKey is ZOFFJQXBYMKMRF-DITALETJSA-N. The full InChI is InChI=1S/C35H47N5O7S/c1-25(2)21-40(48(45,46)29-14-12-28(36)13-15-29)22-33(42)30(20-27-8-5-4-6-9-27)37-34(43)23-39(31-10-7-11-32(41)26(31)3)24-35(44)38-16-18-47-19-17-38/h4-15,25,30,33,41-42H,16-24,36H2,1-3H3,(H,37,43)/t30-,33-/m0/s1.

What are the key properties of N-[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide?

N-[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide has a molecular weight of 681.86 g/mol, XLogP of 2.38, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-hydroxy-2-methyl-N-(2-morpholin-4-yl-2-oxoethyl)anilino)acetamide is sourced from PubChem (CID 118727995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).