N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide

C31H35F2N3O4S — CID 147941127

About N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide

N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide (PubChem CID 147941127) has the molecular formula C31H35F2N3O4S and a molecular weight of 583.70 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide
• PubChem CID: 147941127
• Molecular Formula: C31H35F2N3O4S
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.23
• IUPAC Name: N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide
• SMILES: C[C@@H](C(=O)NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1ccc(SN2CCCC2)cc1
• InChI: InChI=1S/C31H35F2N3O4S/c1-20(30(39)34-19-21-7-3-2-4-8-21)28(37)29(38)27(17-22-15-24(32)18-25(33)16-22)35-31(40)23-9-11-26(12-10-23)41-36-13-5-6-14-36/h2-4,7-12,15-16,18,20,27-29,37-38H,5-6,13-14,17,19H2,1H3,(H,34,39)(H,35,40)/t20-,27+,28-,29-/m1/s1
• InChIKey: ILTTZJLGIKMZLU-BVSLEUEHSA-N
• XLogP: 4.08
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide?

The IUPAC name of N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide (CID 147941127) is N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide.

What is the SMILES notation for N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide?

The canonical SMILES for N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide is C[C@@H](C(=O)NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)c1ccc(SN2CCCC2)cc1.

What is the InChIKey of N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide?

The InChIKey is ILTTZJLGIKMZLU-BVSLEUEHSA-N. The full InChI is InChI=1S/C31H35F2N3O4S/c1-20(30(39)34-19-21-7-3-2-4-8-21)28(37)29(38)27(17-22-15-24(32)18-25(33)16-22)35-31(40)23-9-11-26(12-10-23)41-36-13-5-6-14-36/h2-4,7-12,15-16,18,20,27-29,37-38H,5-6,13-14,17,19H2,1H3,(H,34,39)(H,35,40)/t20-,27+,28-,29-/m1/s1.

What are the key properties of N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide?

N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide has a molecular weight of 583.70 g/mol, XLogP of 4.08, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5R)-6-(benzylamino)-1-(3,5-difluorophenyl)-3,4-dihydroxy-5-methyl-6-oxohexan-2-yl]-4-pyrrolidin-1-ylsulfanylbenzamide is sourced from PubChem (CID 147941127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).