N-[2-[[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide

C35H45N5O8S — CID 10122786

About N-[2-[[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide

N-[2-[[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide (PubChem CID 10122786) has the molecular formula C35H45N5O8S and a molecular weight of 695.84 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide
• PubChem CID: 10122786
• Molecular Formula: C35H45N5O8S
• Molecular Weight: 695.84 g/mol
• Exact Mass: 695.30
• IUPAC Name: N-[2-[[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccn1)C(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H45N5O8S/c1-23(2)20-40(49(45,46)25-14-15-29-30(18-25)48-22-47-29)21-28(41)27(17-24-11-7-6-8-12-24)38-34(44)32(35(3,4)5)39-31(42)19-37-33(43)26-13-9-10-16-36-26/h6-16,18,23,27-28,32,41H,17,19-22H2,1-5H3,(H,37,43)(H,38,44)(H,39,42)/t27-,28+,32+/m0/s1
• InChIKey: HDICCJCYMDOYLR-YUXUKGBOSA-N
• XLogP: 2.51
• TPSA: 176.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.84
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

The IUPAC name of N-[2-[[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide (CID 10122786) is N-[2-[[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

The canonical SMILES for N-[2-[[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccn1)C(C)(C)C)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[2-[[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

The InChIKey is HDICCJCYMDOYLR-YUXUKGBOSA-N. The full InChI is InChI=1S/C35H45N5O8S/c1-23(2)20-40(49(45,46)25-14-15-29-30(18-25)48-22-47-29)21-28(41)27(17-24-11-7-6-8-12-24)38-34(44)32(35(3,4)5)39-31(42)19-37-33(43)26-13-9-10-16-36-26/h6-16,18,23,27-28,32,41H,17,19-22H2,1-5H3,(H,37,43)(H,38,44)(H,39,42)/t27-,28+,32+/m0/s1.

What are the key properties of N-[2-[[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide?

N-[2-[[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide has a molecular weight of 695.84 g/mol, XLogP of 2.51, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]pyridine-2-carboxamide is sourced from PubChem (CID 10122786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).