methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-(3-methylbutyl)amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate

C24H39F2N3O6S — CID 58998608

About methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-(3-methylbutyl)amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-(3-methylbutyl)amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 58998608) has the molecular formula C24H39F2N3O6S and a molecular weight of 535.65 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-(3-methylbutyl)amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-(3-methylbutyl)amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 58998608
• Molecular Formula: C24H39F2N3O6S
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.25
• IUPAC Name: methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-(3-methylbutyl)amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate
• SMILES: CCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N(CCC(C)C)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C24H39F2N3O6S/c1-5-6-9-36(33,34)15-21(28-24(32)35-4)23(31)29(8-7-16(2)3)14-22(30)20(27)12-17-10-18(25)13-19(26)11-17/h10-11,13,16,20-22,30H,5-9,12,14-15,27H2,1-4H3,(H,28,32)/t20-,21+,22+/m0/s1
• InChIKey: NAQTVIDOJCKVGQ-BHDDXSALSA-N
• XLogP: 2.01
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-(3-methylbutyl)amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-(3-methylbutyl)amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate (CID 58998608) is methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-(3-methylbutyl)amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-(3-methylbutyl)amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-(3-methylbutyl)amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate is CCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N(CCC(C)C)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.

What is the InChIKey of methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-(3-methylbutyl)amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

The InChIKey is NAQTVIDOJCKVGQ-BHDDXSALSA-N. The full InChI is InChI=1S/C24H39F2N3O6S/c1-5-6-9-36(33,34)15-21(28-24(32)35-4)23(31)29(8-7-16(2)3)14-22(30)20(27)12-17-10-18(25)13-19(26)11-17/h10-11,13,16,20-22,30H,5-9,12,14-15,27H2,1-4H3,(H,28,32)/t20-,21+,22+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-(3-methylbutyl)amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-(3-methylbutyl)amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 535.65 g/mol, XLogP of 2.01, 15 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,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-(3-methylbutyl)amino]-3-butylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58998608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).