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

C31H42N4O4S — CID 23645097

IUPAC(2S)-2-amino-N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide
SMILESCC(C)CN(C(CO)CCCCNC(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H42N4O4S/c1-23(2)21-35(40(38,39)28-18-16-26(32)17-19-28)27(22-36)15-9-10-20-34-31(37)30(33)29(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14,16-19,23,27,29-30,36H,9-10,15,20-22,32-33H2,1-2H3,(H,34,37)/t27?,30-/m0/s1
InChIKeyDGHYBCYYYHRXTG-MILIPEGGSA-N
MW566.77 g/mol
LogP3.72
Rot. Bonds15

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

(2S)-2-amino-N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide (PubChem CID 23645097) has the molecular formula C31H42N4O4S and a molecular weight of 566.77 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide
PubChem CID23645097
Molecular FormulaC31H42N4O4S
Molecular Weight566.77 g/mol
Exact Mass566.29
IUPAC Name(2S)-2-amino-N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide
SMILESCC(C)CN(C(CO)CCCCNC(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H42N4O4S/c1-23(2)21-35(40(38,39)28-18-16-26(32)17-19-28)27(22-36)15-9-10-20-34-31(37)30(33)29(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14,16-19,23,27,29-30,36H,9-10,15,20-22,32-33H2,1-2H3,(H,34,37)/t27?,30-/m0/s1
InChIKeyDGHYBCYYYHRXTG-MILIPEGGSA-N
XLogP3.72
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.77
LogP ≤ 53.72
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-amino-N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide (CID 23645097) is (2S)-2-amino-N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide is CC(C)CN(C(CO)CCCCNC(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of (2S)-2-amino-N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide?
The InChIKey is DGHYBCYYYHRXTG-MILIPEGGSA-N. The full InChI is InChI=1S/C31H42N4O4S/c1-23(2)21-35(40(38,39)28-18-16-26(32)17-19-28)27(22-36)15-9-10-20-34-31(37)30(33)29(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14,16-19,23,27,29-30,36H,9-10,15,20-22,32-33H2,1-2H3,(H,34,37)/t27?,30-/m0/s1.
What are the key properties of (2S)-2-amino-N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide?
(2S)-2-amino-N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide has a molecular weight of 566.77 g/mol, XLogP of 3.72, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide is sourced from PubChem (CID 23645097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).