(2S)-2-acetamido-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide

C33H44N4O5S — CID 513993

IUPAC(2S)-2-acetamido-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide
SMILESCC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H44N4O5S/c1-24(2)22-37(43(41,42)30-19-17-28(34)18-20-30)29(23-38)16-10-11-21-35-33(40)32(36-25(3)39)31(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-9,12-15,17-20,24,29,31-32,38H,10-11,16,21-23,34H2,1-3H3,(H,35,40)(H,36,39)/t29-,32-/m0/s1
InChIKeyVFQDSZVKVROZAT-NYDCQLBNSA-N
MW608.81 g/mol
LogP3.90
Rot. Bonds16

About (2S)-2-acetamido-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide

(2S)-2-acetamido-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide (PubChem CID 513993) has the molecular formula C33H44N4O5S and a molecular weight of 608.81 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide
PubChem CID513993
Molecular FormulaC33H44N4O5S
Molecular Weight608.81 g/mol
Exact Mass608.30
IUPAC Name(2S)-2-acetamido-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide
SMILESCC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H44N4O5S/c1-24(2)22-37(43(41,42)30-19-17-28(34)18-20-30)29(23-38)16-10-11-21-35-33(40)32(36-25(3)39)31(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-9,12-15,17-20,24,29,31-32,38H,10-11,16,21-23,34H2,1-3H3,(H,35,40)(H,36,39)/t29-,32-/m0/s1
InChIKeyVFQDSZVKVROZAT-NYDCQLBNSA-N
XLogP3.90
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.81
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide?
The IUPAC name of (2S)-2-acetamido-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide (CID 513993) is (2S)-2-acetamido-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide is CC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-acetamido-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide?
The InChIKey is VFQDSZVKVROZAT-NYDCQLBNSA-N. The full InChI is InChI=1S/C33H44N4O5S/c1-24(2)22-37(43(41,42)30-19-17-28(34)18-20-30)29(23-38)16-10-11-21-35-33(40)32(36-25(3)39)31(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-9,12-15,17-20,24,29,31-32,38H,10-11,16,21-23,34H2,1-3H3,(H,35,40)(H,36,39)/t29-,32-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide?
(2S)-2-acetamido-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide has a molecular weight of 608.81 g/mol, XLogP of 3.90, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide is sourced from PubChem (CID 513993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).