N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide

C33H48F2N4O7S — CID 67564901

About N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 67564901) has the molecular formula C33H48F2N4O7S and a molecular weight of 682.83 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 67564901
• Molecular Formula: C33H48F2N4O7S
• Molecular Weight: 682.83 g/mol
• Exact Mass: 682.32
• IUPAC Name: N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: CCCC[C@@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@@H](CS(=O)(=O)C(CCC)CCC)NC(=O)c1cccnc1
• InChI: InChI=1S/C33H48F2N4O7S/c1-5-8-13-27(37-21(4)40)30(41)31(42)28(17-22-15-24(34)18-25(35)16-22)38-33(44)29(39-32(43)23-12-9-14-36-19-23)20-47(45,46)26(10-6-2)11-7-3/h9,12,14-16,18-19,26-31,41-42H,5-8,10-11,13,17,20H2,1-4H3,(H,37,40)(H,38,44)(H,39,43)/t27-,28+,29-,30-,31-/m1/s1
• InChIKey: WOMFOUVLJUCLTM-OIERXHDDSA-N
• XLogP: 2.99
• TPSA: 174.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.83
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 67564901) is N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide is CCCC[C@@H](NC(C)=O)[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@@H](CS(=O)(=O)C(CCC)CCC)NC(=O)c1cccnc1.

What is the InChIKey of N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The InChIKey is WOMFOUVLJUCLTM-OIERXHDDSA-N. The full InChI is InChI=1S/C33H48F2N4O7S/c1-5-8-13-27(37-21(4)40)30(41)31(42)28(17-22-15-24(34)18-25(35)16-22)38-33(44)29(39-32(43)23-12-9-14-36-19-23)20-47(45,46)26(10-6-2)11-7-3/h9,12,14-16,18-19,26-31,41-42H,5-8,10-11,13,17,20H2,1-4H3,(H,37,40)(H,38,44)(H,39,43)/t27-,28+,29-,30-,31-/m1/s1.

What are the key properties of N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 682.83 g/mol, XLogP of 2.99, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S,3R,4R,5R)-5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxynonan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67564901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).