(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide

C29H32F5N3O5 — CID 5278758

IUPAC(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)c2cccc(O)c2C)CC(F)(F)C1(C)C
InChIInChI=1S/C29H32F5N3O5/c1-5-12-35-25(41)23-27(3,4)28(30,31)15-37(23)26(42)22(39)20(14-17-8-6-9-18(13-17)29(32,33)34)36-24(40)19-10-7-11-21(38)16(19)2/h5-11,13,20,22-23,38-39H,1,12,14-15H2,2-4H3,(H,35,41)(H,36,40)/t20-,22-,23+/m0/s1
InChIKeyANVAIEIGLZLEMB-ACIOBRDBSA-N
MW597.58 g/mol
LogP3.60
Rot. Bonds9

About (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide (PubChem CID 5278758) has the molecular formula C29H32F5N3O5 and a molecular weight of 597.58 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide
PubChem CID5278758
Molecular FormulaC29H32F5N3O5
Molecular Weight597.58 g/mol
Exact Mass597.23
IUPAC Name(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)c2cccc(O)c2C)CC(F)(F)C1(C)C
InChIInChI=1S/C29H32F5N3O5/c1-5-12-35-25(41)23-27(3,4)28(30,31)15-37(23)26(42)22(39)20(14-17-8-6-9-18(13-17)29(32,33)34)36-24(40)19-10-7-11-21(38)16(19)2/h5-11,13,20,22-23,38-39H,1,12,14-15H2,2-4H3,(H,35,41)(H,36,40)/t20-,22-,23+/m0/s1
InChIKeyANVAIEIGLZLEMB-ACIOBRDBSA-N
XLogP3.60
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.58
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide (CID 5278758) is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide is C=CCNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)c2cccc(O)c2C)CC(F)(F)C1(C)C.
What is the InChIKey of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide?
The InChIKey is ANVAIEIGLZLEMB-ACIOBRDBSA-N. The full InChI is InChI=1S/C29H32F5N3O5/c1-5-12-35-25(41)23-27(3,4)28(30,31)15-37(23)26(42)22(39)20(14-17-8-6-9-18(13-17)29(32,33)34)36-24(40)19-10-7-11-21(38)16(19)2/h5-11,13,20,22-23,38-39H,1,12,14-15H2,2-4H3,(H,35,41)(H,36,40)/t20-,22-,23+/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide?
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide has a molecular weight of 597.58 g/mol, XLogP of 3.60, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide is sourced from PubChem (CID 5278758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).