N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide

C31H40ClN5O5S — CID 59412116

IUPACN-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Cl)NC(=O)c1ccncc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H40ClN5O5S/c1-22(2)20-37(43(41,42)27-12-10-25(33)11-13-27)26(21-38)8-5-6-16-35-31(40)29(19-24-7-3-4-9-28(24)32)36-30(39)23-14-17-34-18-15-23/h3-4,7,9-15,17-18,22,26,29,38H,5-6,8,16,19-21,33H2,1-2H3,(H,35,40)(H,36,39)/t26-,29-/m0/s1
InChIKeyYNQRERPFQBJTHG-WNJJXGMVSA-N
MW630.21 g/mol
LogP3.65
Rot. Bonds16

About N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide

N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide (PubChem CID 59412116) has the molecular formula C31H40ClN5O5S and a molecular weight of 630.21 g/mol. Its IUPAC name is N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide
PubChem CID59412116
Molecular FormulaC31H40ClN5O5S
Molecular Weight630.21 g/mol
Exact Mass629.24
IUPAC NameN-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Cl)NC(=O)c1ccncc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H40ClN5O5S/c1-22(2)20-37(43(41,42)27-12-10-25(33)11-13-27)26(21-38)8-5-6-16-35-31(40)29(19-24-7-3-4-9-28(24)32)36-30(39)23-14-17-34-18-15-23/h3-4,7,9-15,17-18,22,26,29,38H,5-6,8,16,19-21,33H2,1-2H3,(H,35,40)(H,36,39)/t26-,29-/m0/s1
InChIKeyYNQRERPFQBJTHG-WNJJXGMVSA-N
XLogP3.65
TPSA154.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.21
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide (CID 59412116) is N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide is CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](Cc1ccccc1Cl)NC(=O)c1ccncc1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide?
The InChIKey is YNQRERPFQBJTHG-WNJJXGMVSA-N. The full InChI is InChI=1S/C31H40ClN5O5S/c1-22(2)20-37(43(41,42)27-12-10-25(33)11-13-27)26(21-38)8-5-6-16-35-31(40)29(19-24-7-3-4-9-28(24)32)36-30(39)23-14-17-34-18-15-23/h3-4,7,9-15,17-18,22,26,29,38H,5-6,8,16,19-21,33H2,1-2H3,(H,35,40)(H,36,39)/t26-,29-/m0/s1.
What are the key properties of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide?
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide has a molecular weight of 630.21 g/mol, XLogP of 3.65, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 59412116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).