benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate

C31H43F2N3O6S — CID 58759802

About benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate

benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 58759802) has the molecular formula C31H43F2N3O6S and a molecular weight of 623.76 g/mol. Its IUPAC name is benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 58759802
• Molecular Formula: C31H43F2N3O6S
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.28
• IUPAC Name: benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
• SMILES: CCCC(CCC)S(=O)(=O)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CC1
• InChI: InChI=1S/C31H43F2N3O6S/c1-3-8-26(9-4-2)43(40,41)20-28(36-31(39)42-19-21-10-6-5-7-11-21)30(38)35-27(29(37)18-34-25-12-13-25)16-22-14-23(32)17-24(33)15-22/h5-7,10-11,14-15,17,25-29,34,37H,3-4,8-9,12-13,16,18-20H2,1-2H3,(H,35,38)(H,36,39)/t27-,28?,29+/m0/s1
• InChIKey: WUGMYAIVNBEKNR-ATQGWHGASA-N
• XLogP: 3.78
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (CID 58759802) is benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is CCCC(CCC)S(=O)(=O)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CC1.

What is the InChIKey of benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?

The InChIKey is WUGMYAIVNBEKNR-ATQGWHGASA-N. The full InChI is InChI=1S/C31H43F2N3O6S/c1-3-8-26(9-4-2)43(40,41)20-28(36-31(39)42-19-21-10-6-5-7-11-21)30(38)35-27(29(37)18-34-25-12-13-25)16-22-14-23(32)17-24(33)15-22/h5-7,10-11,14-15,17,25-29,34,37H,3-4,8-9,12-13,16,18-20H2,1-2H3,(H,35,38)(H,36,39)/t27-,28?,29+/m0/s1.

What are the key properties of benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?

benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 623.76 g/mol, XLogP of 3.78, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[(2S,3R)-4-(cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58759802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).