N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(N-[2-(dimethylamino)-2-oxoethyl]-4-methoxyanilino)acetamide

C33H45N5O6S — CID 118727974

About N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(N-[2-(dimethylamino)-2-oxoethyl]-4-methoxyanilino)acetamide

N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(N-[2-(dimethylamino)-2-oxoethyl]-4-methoxyanilino)acetamide (PubChem CID 118727974) has the molecular formula C33H45N5O6S and a molecular weight of 639.82 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(N-[2-(dimethylamino)-2-oxoethyl]-4-methoxyanilino)acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(N-[2-(dimethylamino)-2-oxoethyl]-4-methoxyanilino)acetamide
• PubChem CID: 118727974
• Molecular Formula: C33H45N5O6S
• Molecular Weight: 639.82 g/mol
• Exact Mass: 639.31
• IUPAC Name: N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(N-[2-(dimethylamino)-2-oxoethyl]-4-methoxyanilino)acetamide
• SMILES: COc1ccc(N(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)CC(=O)N(C)C)cc1
• InChI: InChI=1S/C33H45N5O6S/c1-24(2)20-38(45(42,43)29-17-11-26(34)12-18-29)21-31(39)30(19-25-9-7-6-8-10-25)35-32(40)22-37(23-33(41)36(3)4)27-13-15-28(44-5)16-14-27/h6-18,24,30-31,39H,19-23,34H2,1-5H3,(H,35,40)/t30-,31+/m0/s1
• InChIKey: AKIPPMWFUAJURU-IOWSJCHKSA-N
• XLogP: 2.61
• TPSA: 145.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.82
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(N-[2-(dimethylamino)-2-oxoethyl]-4-methoxyanilino)acetamide (CID 118727974) is N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(N-[2-(dimethylamino)-2-oxoethyl]-4-methoxyanilino)acetamide.

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

The canonical SMILES for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(N-[2-(dimethylamino)-2-oxoethyl]-4-methoxyanilino)acetamide is COc1ccc(N(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)CC(=O)N(C)C)cc1.

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

The InChIKey is AKIPPMWFUAJURU-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H45N5O6S/c1-24(2)20-38(45(42,43)29-17-11-26(34)12-18-29)21-31(39)30(19-25-9-7-6-8-10-25)35-32(40)22-37(23-33(41)36(3)4)27-13-15-28(44-5)16-14-27/h6-18,24,30-31,39H,19-23,34H2,1-5H3,(H,35,40)/t30-,31+/m0/s1.

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

N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(N-[2-(dimethylamino)-2-oxoethyl]-4-methoxyanilino)acetamide has a molecular weight of 639.82 g/mol, XLogP of 2.61, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(N-[2-(dimethylamino)-2-oxoethyl]-4-methoxyanilino)acetamide is sourced from PubChem (CID 118727974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).