CXCFSQMKDKQBDR-RBZQAINGSA-N

C₂₇H₃₄F₅N₃O₆S — CID 154066408

About CXCFSQMKDKQBDR-RBZQAINGSA-N

CXCFSQMKDKQBDR-RBZQAINGSA-N (PubChem CID 154066408) has the molecular formula C₂₇H₃₄F₅N₃O₆S and a molecular weight of 623.64 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: CXCFSQMKDKQBDR-RBZQAINGSA-N
• PubChem CID: 154066408
• Molecular Formula: C₂₇H₃₄F₅N₃O₆S
• Molecular Weight: 623.64 g/mol
• Exact Mass: 623.21
• IUPAC Name: [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate
• SMILES: CCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)O[C@H](CNCc1cccc(C(F)(F)F)c1)[C@@H](N)Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C27H34F5N3O6S/c1-3-4-8-42(38,39)16-23(35-26(37)40-2)25(36)41-24(22(33)12-18-10-20(28)13-21(29)11-18)15-34-14-17-6-5-7-19(9-17)27(30,31)32/h5-7,9-11,13,22-24,34H,3-4,8,12,14-16,33H2,1-2H3,(H,35,37)/t22-,23+,24+/m0/s1
• InChIKey: CXCFSQMKDKQBDR-RBZQAINGSA-N
• XLogP: 3.49
• TPSA: 136.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.64
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of CXCFSQMKDKQBDR-RBZQAINGSA-N?

The IUPAC name of CXCFSQMKDKQBDR-RBZQAINGSA-N (CID 154066408) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl] (2S)-3-butylsulfonyl-2-(methoxycarbonylamino)propanoate.

What is the SMILES notation for CXCFSQMKDKQBDR-RBZQAINGSA-N?

The canonical SMILES for CXCFSQMKDKQBDR-RBZQAINGSA-N is CCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)O[C@H](CNCc1cccc(C(F)(F)F)c1)[C@@H](N)Cc1cc(F)cc(F)c1.

What is the InChIKey of CXCFSQMKDKQBDR-RBZQAINGSA-N?

The InChIKey is CXCFSQMKDKQBDR-RBZQAINGSA-N. The full InChI is InChI=1S/C27H34F5N3O6S/c1-3-4-8-42(38,39)16-23(35-26(37)40-2)25(36)41-24(22(33)12-18-10-20(28)13-21(29)11-18)15-34-14-17-6-5-7-19(9-17)27(30,31)32/h5-7,9-11,13,22-24,34H,3-4,8,12,14-16,33H2,1-2H3,(H,35,37)/t22-,23+,24+/m0/s1.

What are the key properties of CXCFSQMKDKQBDR-RBZQAINGSA-N?

CXCFSQMKDKQBDR-RBZQAINGSA-N has a molecular weight of 623.64 g/mol, XLogP of 3.49, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CXCFSQMKDKQBDR-RBZQAINGSA-N is sourced from PubChem (CID 154066408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154066408 — identifiers, structure, computed properties (public domain)

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