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

C31H45N5O4S — CID 46927553

About 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

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 (PubChem CID 46927553) has the molecular formula C31H45N5O4S and a molecular weight of 583.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 46927553
• Molecular Formula: C31H45N5O4S
• Molecular Weight: 583.80 g/mol
• Exact Mass: 583.32
• IUPAC Name: 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
• SMILES: CC(C)[C@H](C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCC#CC2CC2)cc(N(C)S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C31H45N5O4S/c1-21(2)23(5)33-29-18-26(19-30(35-29)36(6)41(39,40)22(3)4)31(38)34-27(17-25-11-8-7-9-12-25)28(37)20-32-16-10-13-24-14-15-24/h7-9,11-12,18-19,21-24,27-28,32,37H,14-17,20H2,1-6H3,(H,33,35)(H,34,38)/t23-,27-,28+/m0/s1
• InChIKey: ZXYVKDCJZHOZEP-MXSCXNJPSA-N
• XLogP: 3.42
• TPSA: 123.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.80
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)[C@H](C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCC#CC2CC2)cc(N(C)S(=O)(=O)C(C)C)n1.

What is the InChIKey of 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?

The InChIKey is ZXYVKDCJZHOZEP-MXSCXNJPSA-N. The full InChI is InChI=1S/C31H45N5O4S/c1-21(2)23(5)33-29-18-26(19-30(35-29)36(6)41(39,40)22(3)4)31(38)34-27(17-25-11-8-7-9-12-25)28(37)20-32-16-10-13-24-14-15-24/h7-9,11-12,18-19,21-24,27-28,32,37H,14-17,20H2,1-6H3,(H,33,35)(H,34,38)/t23-,27-,28+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 583.80 g/mol, XLogP of 3.42, 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-(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 is sourced from PubChem (CID 46927553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).