(2S)-2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-4-hydroxy-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxobutan-2-yl]-4,4-dimethylpentanamide

C28H40ClF3N4O6 — CID 164531980

IUPAC(2S)-2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-4-hydroxy-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxobutan-2-yl]-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](NC(=O)CCc1ccc(Cl)cc1OC(F)(F)F)C(=O)NC(C[C@@H]1CCNC1O)C(=O)C(O)NC1CC1
InChIInChI=1S/C28H40ClF3N4O6/c1-27(2,3)14-20(35-22(37)9-5-15-4-6-17(29)13-21(15)42-28(30,31)32)25(40)36-19(12-16-10-11-33-24(16)39)23(38)26(41)34-18-7-8-18/h4,6,13,16,18-20,24,26,33-34,39,41H,5,7-12,14H2,1-3H3,(H,35,37)(H,36,40)/t16-,19?,20-,24?,26?/m0/s1
InChIKeyBYKQXBWJQPKYSG-SHPJEXJTSA-N
MW621.10 g/mol
LogP2.53
Rot. Bonds14

About (2S)-2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-4-hydroxy-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxobutan-2-yl]-4,4-dimethylpentanamide

(2S)-2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-4-hydroxy-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxobutan-2-yl]-4,4-dimethylpentanamide (PubChem CID 164531980) has the molecular formula C28H40ClF3N4O6 and a molecular weight of 621.10 g/mol. Its IUPAC name is (2S)-2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-4-hydroxy-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxobutan-2-yl]-4,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-4-hydroxy-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxobutan-2-yl]-4,4-dimethylpentanamide
PubChem CID164531980
Molecular FormulaC28H40ClF3N4O6
Molecular Weight621.10 g/mol
Exact Mass620.26
IUPAC Name(2S)-2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-4-hydroxy-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxobutan-2-yl]-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](NC(=O)CCc1ccc(Cl)cc1OC(F)(F)F)C(=O)NC(C[C@@H]1CCNC1O)C(=O)C(O)NC1CC1
InChIInChI=1S/C28H40ClF3N4O6/c1-27(2,3)14-20(35-22(37)9-5-15-4-6-17(29)13-21(15)42-28(30,31)32)25(40)36-19(12-16-10-11-33-24(16)39)23(38)26(41)34-18-7-8-18/h4,6,13,16,18-20,24,26,33-34,39,41H,5,7-12,14H2,1-3H3,(H,35,37)(H,36,40)/t16-,19?,20-,24?,26?/m0/s1
InChIKeyBYKQXBWJQPKYSG-SHPJEXJTSA-N
XLogP2.53
TPSA149.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.10
LogP ≤ 52.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-4-hydroxy-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxobutan-2-yl]-4,4-dimethylpentanamide?
The IUPAC name of (2S)-2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-4-hydroxy-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxobutan-2-yl]-4,4-dimethylpentanamide (CID 164531980) is (2S)-2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-4-hydroxy-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxobutan-2-yl]-4,4-dimethylpentanamide.
What is the SMILES notation for (2S)-2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-4-hydroxy-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxobutan-2-yl]-4,4-dimethylpentanamide?
The canonical SMILES for (2S)-2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-4-hydroxy-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxobutan-2-yl]-4,4-dimethylpentanamide is CC(C)(C)C[C@H](NC(=O)CCc1ccc(Cl)cc1OC(F)(F)F)C(=O)NC(C[C@@H]1CCNC1O)C(=O)C(O)NC1CC1.
What is the InChIKey of (2S)-2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-4-hydroxy-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxobutan-2-yl]-4,4-dimethylpentanamide?
The InChIKey is BYKQXBWJQPKYSG-SHPJEXJTSA-N. The full InChI is InChI=1S/C28H40ClF3N4O6/c1-27(2,3)14-20(35-22(37)9-5-15-4-6-17(29)13-21(15)42-28(30,31)32)25(40)36-19(12-16-10-11-33-24(16)39)23(38)26(41)34-18-7-8-18/h4,6,13,16,18-20,24,26,33-34,39,41H,5,7-12,14H2,1-3H3,(H,35,37)(H,36,40)/t16-,19?,20-,24?,26?/m0/s1.
What are the key properties of (2S)-2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-4-hydroxy-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxobutan-2-yl]-4,4-dimethylpentanamide?
(2S)-2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-4-hydroxy-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxobutan-2-yl]-4,4-dimethylpentanamide has a molecular weight of 621.10 g/mol, XLogP of 2.53, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-chloro-2-(trifluoromethoxy)phenyl]propanoylamino]-N-[4-(cyclopropylamino)-4-hydroxy-1-[(3S)-2-hydroxypyrrolidin-3-yl]-3-oxobutan-2-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 164531980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).