N-[(2S,3R)-4-[(1-ethynylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide

C33H47N5O4S — CID 46927552

IUPACN-[(2S,3R)-4-[(1-ethynylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESC#CC1(NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(NC[C@H]3C[C@@H]3C)nc(N(C)S(=O)(=O)C(C)C)c2)CCCCC1
InChIInChI=1S/C33H47N5O4S/c1-6-33(15-11-8-12-16-33)35-22-29(39)28(18-25-13-9-7-10-14-25)36-32(40)26-19-30(34-21-27-17-24(27)4)37-31(20-26)38(5)43(41,42)23(2)3/h1,7,9-10,13-14,19-20,23-24,27-29,35,39H,8,11-12,15-18,21-22H2,2-5H3,(H,34,37)(H,36,40)/t24-,27+,28-,29+/m0/s1
InChIKeyOVKAYONUFDERCA-GDZXGLFHSA-N
MW609.84 g/mol
LogP3.95
Rot. Bonds14

About N-[(2S,3R)-4-[(1-ethynylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide

N-[(2S,3R)-4-[(1-ethynylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 46927552) has the molecular formula C33H47N5O4S and a molecular weight of 609.84 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(1-ethynylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[(1-ethynylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
PubChem CID46927552
Molecular FormulaC33H47N5O4S
Molecular Weight609.84 g/mol
Exact Mass609.33
IUPAC NameN-[(2S,3R)-4-[(1-ethynylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
SMILESC#CC1(NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(NC[C@H]3C[C@@H]3C)nc(N(C)S(=O)(=O)C(C)C)c2)CCCCC1
InChIInChI=1S/C33H47N5O4S/c1-6-33(15-11-8-12-16-33)35-22-29(39)28(18-25-13-9-7-10-14-25)36-32(40)26-19-30(34-21-27-17-24(27)4)37-31(20-26)38(5)43(41,42)23(2)3/h1,7,9-10,13-14,19-20,23-24,27-29,35,39H,8,11-12,15-18,21-22H2,2-5H3,(H,34,37)(H,36,40)/t24-,27+,28-,29+/m0/s1
InChIKeyOVKAYONUFDERCA-GDZXGLFHSA-N
XLogP3.95
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.84
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S,3R)-4-[(1-ethynylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide with MolForge

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Related Compounds

2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]-N-[1-phenyl-4-(prop-2-ynylamino)butan-2-yl]pyridine-4-carboxamide
CID 91102690
N-[1-(3,5-difluorophenoxy)-4-[(1-ethynylcyclohexyl)amino]butan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
CID 91401828
N-[(2S,3S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methylsulfonyl(propyl)amino]pyridine-4-carboxamide
CID 11397650
N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-[[(2S)-3-methylbutan-2-yl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 46927553
N-[(2S)-4-[(3-tert-butylphenyl)methyl-methylamino]butan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 143972887
N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-1-(3,5-difluorophenoxy)-3-hydroxybutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 70214483
N-[(2S,3R)-4-(3-cyclopropylprop-2-ynylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-fluoro-6-[[(1S,2S)-2-methylcyclopropyl]methylamino]pyridine-4-carboxamide
CID 70214451
3-N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopentyl]amino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 155136897
2-(butan-2-ylamino)-N-[(1S)-1-hydroxy-1-(4-methyl-3-oxopiperazin-2-yl)-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide;hydrochloride
CID 68816941
N-[1-hydroxy-1-(4-oxopiperidin-2-yl)-3-phenylpropan-2-yl]-3-[(2-methylcyclopropyl)methylamino]-5-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]benzamide
CID 142896278
2-(butan-2-ylamino)-N-[(1S,2S)-1-[(3S)-3-fluoropyrrolidin-2-yl]-1-hydroxy-3-phenylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
CID 68817448
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569833

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(1-ethynylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3R)-4-[(1-ethynylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (CID 46927552) is N-[(2S,3R)-4-[(1-ethynylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3R)-4-[(1-ethynylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-[(1-ethynylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is C#CC1(NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(NC[C@H]3C[C@@H]3C)nc(N(C)S(=O)(=O)C(C)C)c2)CCCCC1.
What is the InChIKey of N-[(2S,3R)-4-[(1-ethynylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
The InChIKey is OVKAYONUFDERCA-GDZXGLFHSA-N. The full InChI is InChI=1S/C33H47N5O4S/c1-6-33(15-11-8-12-16-33)35-22-29(39)28(18-25-13-9-7-10-14-25)36-32(40)26-19-30(34-21-27-17-24(27)4)37-31(20-26)38(5)43(41,42)23(2)3/h1,7,9-10,13-14,19-20,23-24,27-29,35,39H,8,11-12,15-18,21-22H2,2-5H3,(H,34,37)(H,36,40)/t24-,27+,28-,29+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[(1-ethynylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?
N-[(2S,3R)-4-[(1-ethynylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 609.84 g/mol, XLogP of 3.95, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[(1-ethynylcyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 46927552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).