methyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate

C27H45F2N3O6S — CID 10188371

About methyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 10188371) has the molecular formula C27H45F2N3O6S and a molecular weight of 577.74 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 10188371
• Molecular Formula: C27H45F2N3O6S
• Molecular Weight: 577.74 g/mol
• Exact Mass: 577.30
• IUPAC Name: methyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate
• SMILES: CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCCC(C)C
• InChI: InChI=1S/C27H45F2N3O6S/c1-6-8-22(9-7-2)39(36,37)17-24(32-27(35)38-5)26(34)31-23(25(33)16-30-11-10-18(3)4)14-19-12-20(28)15-21(29)13-19/h12-13,15,18,22-25,30,33H,6-11,14,16-17H2,1-5H3,(H,31,34)(H,32,35)/t23-,24+,25+/m0/s1
• InChIKey: XPYIGXWPIRASNK-ISJGIBHGSA-N
• XLogP: 3.10
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.74
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate (CID 10188371) is methyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCCC(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate?

The InChIKey is XPYIGXWPIRASNK-ISJGIBHGSA-N. The full InChI is InChI=1S/C27H45F2N3O6S/c1-6-8-22(9-7-2)39(36,37)17-24(32-27(35)38-5)26(34)31-23(25(33)16-30-11-10-18(3)4)14-19-12-20(28)15-21(29)13-19/h12-13,15,18,22-25,30,33H,6-11,14,16-17H2,1-5H3,(H,31,34)(H,32,35)/t23-,24+,25+/m0/s1.

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

methyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 577.74 g/mol, XLogP of 3.10, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10188371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).