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

C31H49N5O3S — CID 143972887

About 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

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 (PubChem CID 143972887) has the molecular formula C31H49N5O3S and a molecular weight of 571.83 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 143972887
• Molecular Formula: C31H49N5O3S
• Molecular Weight: 571.83 g/mol
• Exact Mass: 571.36
• IUPAC Name: 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
• SMILES: CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](C)CCN(C)Cc2cccc(C(C)(C)C)c2)cc(NC[C@H]2C[C@@H]2C)n1
• InChI: InChI=1S/C31H49N5O3S/c1-21(2)40(38,39)36(9)29-18-25(17-28(34-29)32-19-26-15-22(26)3)30(37)33-23(4)13-14-35(8)20-24-11-10-12-27(16-24)31(5,6)7/h10-12,16-18,21-23,26H,13-15,19-20H2,1-9H3,(H,32,34)(H,33,37)/t22-,23-,26+/m0/s1
• InChIKey: KLAJGHHCLQVWKA-JCYRPKCISA-N
• XLogP: 5.26
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.83
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](C)CCN(C)Cc2cccc(C(C)(C)C)c2)cc(NC[C@H]2C[C@@H]2C)n1.

What is the InChIKey of 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?

The InChIKey is KLAJGHHCLQVWKA-JCYRPKCISA-N. The full InChI is InChI=1S/C31H49N5O3S/c1-21(2)40(38,39)36(9)29-18-25(17-28(34-29)32-19-26-15-22(26)3)30(37)33-23(4)13-14-35(8)20-24-11-10-12-27(16-24)31(5,6)7/h10-12,16-18,21-23,26H,13-15,19-20H2,1-9H3,(H,32,34)(H,33,37)/t22-,23-,26+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 571.83 g/mol, XLogP of 5.26, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 143972887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).