methyl N-[(2S)-1-[[(2R)-2-[1-amino-2-(3,5-difluorophenyl)cyclopropyl]-2-hydroxyethyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate

C29H39F2N3O6S — CID 161376288

About methyl N-[(2S)-1-[[(2R)-2-[1-amino-2-(3,5-difluorophenyl)cyclopropyl]-2-hydroxyethyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[[(2R)-2-[1-amino-2-(3,5-difluorophenyl)cyclopropyl]-2-hydroxyethyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 161376288) has the molecular formula C29H39F2N3O6S and a molecular weight of 595.71 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2R)-2-[1-amino-2-(3,5-difluorophenyl)cyclopropyl]-2-hydroxyethyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2R)-2-[1-amino-2-(3,5-difluorophenyl)cyclopropyl]-2-hydroxyethyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 161376288
• Molecular Formula: C29H39F2N3O6S
• Molecular Weight: 595.71 g/mol
• Exact Mass: 595.25
• IUPAC Name: methyl N-[(2S)-1-[[(2R)-2-[1-amino-2-(3,5-difluorophenyl)cyclopropyl]-2-hydroxyethyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate
• SMILES: CCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N(Cc1cccc(CC)c1)CC(O)C1(N)CC1c1cc(F)cc(F)c1
• InChI: InChI=1S/C29H39F2N3O6S/c1-4-6-10-41(38,39)18-25(33-28(37)40-3)27(36)34(16-20-9-7-8-19(5-2)11-20)17-26(35)29(32)15-24(29)21-12-22(30)14-23(31)13-21/h7-9,11-14,24-26,35H,4-6,10,15-18,32H2,1-3H3,(H,33,37)/t24?,25-,26?,29?/m1/s1
• InChIKey: VRCXLJSXHCYAPO-GEBOZVLWSA-N
• XLogP: 3.04
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.71
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2R)-2-[1-amino-2-(3,5-difluorophenyl)cyclopropyl]-2-hydroxyethyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(2R)-2-[1-amino-2-(3,5-difluorophenyl)cyclopropyl]-2-hydroxyethyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate (CID 161376288) is methyl N-[(2S)-1-[[(2R)-2-[1-amino-2-(3,5-difluorophenyl)cyclopropyl]-2-hydroxyethyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(2R)-2-[1-amino-2-(3,5-difluorophenyl)cyclopropyl]-2-hydroxyethyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(2R)-2-[1-amino-2-(3,5-difluorophenyl)cyclopropyl]-2-hydroxyethyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate is CCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N(Cc1cccc(CC)c1)CC(O)C1(N)CC1c1cc(F)cc(F)c1.

What is the InChIKey of methyl N-[(2S)-1-[[(2R)-2-[1-amino-2-(3,5-difluorophenyl)cyclopropyl]-2-hydroxyethyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

The InChIKey is VRCXLJSXHCYAPO-GEBOZVLWSA-N. The full InChI is InChI=1S/C29H39F2N3O6S/c1-4-6-10-41(38,39)18-25(33-28(37)40-3)27(36)34(16-20-9-7-8-19(5-2)11-20)17-26(35)29(32)15-24(29)21-12-22(30)14-23(31)13-21/h7-9,11-14,24-26,35H,4-6,10,15-18,32H2,1-3H3,(H,33,37)/t24?,25-,26?,29?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[[(2R)-2-[1-amino-2-(3,5-difluorophenyl)cyclopropyl]-2-hydroxyethyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[[(2R)-2-[1-amino-2-(3,5-difluorophenyl)cyclopropyl]-2-hydroxyethyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 595.71 g/mol, XLogP of 3.04, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2R)-2-[1-amino-2-(3,5-difluorophenyl)cyclopropyl]-2-hydroxyethyl]-[(3-ethylphenyl)methyl]amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 161376288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).