(2S)-N-[(1S)-cyclohex-2-en-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

C29H33F2N3O5 — CID 514606

IUPAC(2S)-N-[(1S)-cyclohex-2-en-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@@H]1C=CCCC1
InChIInChI=1S/C29H33F2N3O5/c1-18-21(13-8-14-24(18)35)26(37)33-22(15-19-9-4-2-5-10-19)25(36)28(39)34-17-29(30,31)16-23(34)27(38)32-20-11-6-3-7-12-20/h2,4-6,8-11,13-14,20,22-23,25,35-36H,3,7,12,15-17H2,1H3,(H,32,38)(H,33,37)/t20-,22+,23+,25+/m1/s1
InChIKeyPLEFPSZNNLIFQC-GIQJJWITSA-N
MW541.60 g/mol
LogP2.86
Rot. Bonds8

About (2S)-N-[(1S)-cyclohex-2-en-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(1S)-cyclohex-2-en-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 514606) has the molecular formula C29H33F2N3O5 and a molecular weight of 541.60 g/mol. Its IUPAC name is (2S)-N-[(1S)-cyclohex-2-en-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-cyclohex-2-en-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID514606
Molecular FormulaC29H33F2N3O5
Molecular Weight541.60 g/mol
Exact Mass541.24
IUPAC Name(2S)-N-[(1S)-cyclohex-2-en-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@@H]1C=CCCC1
InChIInChI=1S/C29H33F2N3O5/c1-18-21(13-8-14-24(18)35)26(37)33-22(15-19-9-4-2-5-10-19)25(36)28(39)34-17-29(30,31)16-23(34)27(38)32-20-11-6-3-7-12-20/h2,4-6,8-11,13-14,20,22-23,25,35-36H,3,7,12,15-17H2,1H3,(H,32,38)(H,33,37)/t20-,22+,23+,25+/m1/s1
InChIKeyPLEFPSZNNLIFQC-GIQJJWITSA-N
XLogP2.86
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 52.86
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)-N-[(1S)-cyclohex-2-en-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-cyclohex-2-en-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide (CID 514606) is (2S)-N-[(1S)-cyclohex-2-en-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-cyclohex-2-en-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-cyclohex-2-en-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@@H]1C=CCCC1.
What is the InChIKey of (2S)-N-[(1S)-cyclohex-2-en-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is PLEFPSZNNLIFQC-GIQJJWITSA-N. The full InChI is InChI=1S/C29H33F2N3O5/c1-18-21(13-8-14-24(18)35)26(37)33-22(15-19-9-4-2-5-10-19)25(36)28(39)34-17-29(30,31)16-23(34)27(38)32-20-11-6-3-7-12-20/h2,4-6,8-11,13-14,20,22-23,25,35-36H,3,7,12,15-17H2,1H3,(H,32,38)(H,33,37)/t20-,22+,23+,25+/m1/s1.
What are the key properties of (2S)-N-[(1S)-cyclohex-2-en-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1S)-cyclohex-2-en-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 541.60 g/mol, XLogP of 2.86, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-cyclohex-2-en-1-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 514606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).