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

C31H47N5O5S — CID 24998307

IUPACN-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-3-carboxamide
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccnc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H47N5O5S/c1-23(2)21-36(42(40,41)28-15-13-26(32)14-16-28)27(22-37)12-6-7-18-34-31(39)29(19-24-9-4-3-5-10-24)35-30(38)25-11-8-17-33-20-25/h8,11,13-17,20,23-24,27,29,37H,3-7,9-10,12,18-19,21-22,32H2,1-2H3,(H,34,39)(H,35,38)/t27-,29-/m0/s1
InChIKeyNIQQXGQUHFDUNP-YTMVLYRLSA-N
MW601.81 g/mol
LogP3.73
Rot. Bonds16

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

N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 24998307) has the molecular formula C31H47N5O5S and a molecular weight of 601.81 g/mol. Its IUPAC name is N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-3-carboxamide
PubChem CID24998307
Molecular FormulaC31H47N5O5S
Molecular Weight601.81 g/mol
Exact Mass601.33
IUPAC NameN-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-3-carboxamide
SMILESCC(C)CN([C@H](CO)CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccnc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H47N5O5S/c1-23(2)21-36(42(40,41)28-15-13-26(32)14-16-28)27(22-37)12-6-7-18-34-31(39)29(19-24-9-4-3-5-10-24)35-30(38)25-11-8-17-33-20-25/h8,11,13-17,20,23-24,27,29,37H,3-7,9-10,12,18-19,21-22,32H2,1-2H3,(H,34,39)(H,35,38)/t27-,29-/m0/s1
InChIKeyNIQQXGQUHFDUNP-YTMVLYRLSA-N
XLogP3.73
TPSA154.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.81
LogP ≤ 53.73
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-cyclohexyl-1-oxopropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 24998307) is N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-3-carboxamide is CC(C)CN([C@H](CO)CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccnc1)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-cyclohexyl-1-oxopropan-2-yl]pyridine-3-carboxamide?
The InChIKey is NIQQXGQUHFDUNP-YTMVLYRLSA-N. The full InChI is InChI=1S/C31H47N5O5S/c1-23(2)21-36(42(40,41)28-15-13-26(32)14-16-28)27(22-37)12-6-7-18-34-31(39)29(19-24-9-4-3-5-10-24)35-30(38)25-11-8-17-33-20-25/h8,11,13-17,20,23-24,27,29,37H,3-7,9-10,12,18-19,21-22,32H2,1-2H3,(H,34,39)(H,35,38)/t27-,29-/m0/s1.
What are the key properties of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-3-carboxamide?
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 601.81 g/mol, XLogP of 3.73, 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-cyclohexyl-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 24998307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).