N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-4-hydroxy-3-methoxybenzamide

C39H48N4O7S — CID 23644634

IUPACN-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-4-hydroxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@H](C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)C(c2ccccc2)c2ccccc2)ccc1O
InChIInChI=1S/C39H48N4O7S/c1-27(2)25-43(51(48,49)33-20-18-31(40)19-21-33)32(26-44)16-10-11-23-41-39(47)37(42-38(46)30-17-22-34(45)35(24-30)50-3)36(28-12-6-4-7-13-28)29-14-8-5-9-15-29/h4-9,12-15,17-22,24,27,32,36-37,44-45H,10-11,16,23,25-26,40H2,1-3H3,(H,41,47)(H,42,46)/t32?,37-/m0/s1
InChIKeyWQQGWSHSBOBISV-SLXAZOFISA-N
MW716.90 g/mol
LogP4.91
Rot. Bonds18

About N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-4-hydroxy-3-methoxybenzamide

N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-4-hydroxy-3-methoxybenzamide (PubChem CID 23644634) has the molecular formula C39H48N4O7S and a molecular weight of 716.90 g/mol. Its IUPAC name is N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-4-hydroxy-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-4-hydroxy-3-methoxybenzamide
PubChem CID23644634
Molecular FormulaC39H48N4O7S
Molecular Weight716.90 g/mol
Exact Mass716.32
IUPAC NameN-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-4-hydroxy-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@H](C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)C(c2ccccc2)c2ccccc2)ccc1O
InChIInChI=1S/C39H48N4O7S/c1-27(2)25-43(51(48,49)33-20-18-31(40)19-21-33)32(26-44)16-10-11-23-41-39(47)37(42-38(46)30-17-22-34(45)35(24-30)50-3)36(28-12-6-4-7-13-28)29-14-8-5-9-15-29/h4-9,12-15,17-22,24,27,32,36-37,44-45H,10-11,16,23,25-26,40H2,1-3H3,(H,41,47)(H,42,46)/t32?,37-/m0/s1
InChIKeyWQQGWSHSBOBISV-SLXAZOFISA-N
XLogP4.91
TPSA171.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.90
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-4-hydroxy-3-methoxybenzamide?
The IUPAC name of N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-4-hydroxy-3-methoxybenzamide (CID 23644634) is N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-4-hydroxy-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-4-hydroxy-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-4-hydroxy-3-methoxybenzamide is COc1cc(C(=O)N[C@H](C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)C(c2ccccc2)c2ccccc2)ccc1O.
What is the InChIKey of N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-4-hydroxy-3-methoxybenzamide?
The InChIKey is WQQGWSHSBOBISV-SLXAZOFISA-N. The full InChI is InChI=1S/C39H48N4O7S/c1-27(2)25-43(51(48,49)33-20-18-31(40)19-21-33)32(26-44)16-10-11-23-41-39(47)37(42-38(46)30-17-22-34(45)35(24-30)50-3)36(28-12-6-4-7-13-28)29-14-8-5-9-15-29/h4-9,12-15,17-22,24,27,32,36-37,44-45H,10-11,16,23,25-26,40H2,1-3H3,(H,41,47)(H,42,46)/t32?,37-/m0/s1.
What are the key properties of N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-4-hydroxy-3-methoxybenzamide?
N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-4-hydroxy-3-methoxybenzamide has a molecular weight of 716.90 g/mol, XLogP of 4.91, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-4-hydroxy-3-methoxybenzamide is sourced from PubChem (CID 23644634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).