(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

C31H33F2N3O6 — CID 514614

IUPAC(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)c1
InChIInChI=1S/C31H33F2N3O6/c1-19-23(12-7-13-26(19)37)28(39)35-24(15-20-8-4-3-5-9-20)27(38)30(41)36-18-31(32,33)16-25(36)29(40)34-17-21-10-6-11-22(14-21)42-2/h3-14,24-25,27,37-38H,15-18H2,1-2H3,(H,34,40)(H,35,39)/t24-,25-,27-/m0/s1
InChIKeyIYDVKUJIWPSARX-KLJDGLGGSA-N
MW581.62 g/mol
LogP2.96
Rot. Bonds10

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

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 514614) has the molecular formula C31H33F2N3O6 and a molecular weight of 581.62 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID514614
Molecular FormulaC31H33F2N3O6
Molecular Weight581.62 g/mol
Exact Mass581.23
IUPAC Name(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)c1
InChIInChI=1S/C31H33F2N3O6/c1-19-23(12-7-13-26(19)37)28(39)35-24(15-20-8-4-3-5-9-20)27(38)30(41)36-18-31(32,33)16-25(36)29(40)34-17-21-10-6-11-22(14-21)42-2/h3-14,24-25,27,37-38H,15-18H2,1-2H3,(H,34,40)(H,35,39)/t24-,25-,27-/m0/s1
InChIKeyIYDVKUJIWPSARX-KLJDGLGGSA-N
XLogP2.96
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide with MolForge

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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-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 514614) is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1cccc(CNC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)c1.
What is the InChIKey of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is IYDVKUJIWPSARX-KLJDGLGGSA-N. The full InChI is InChI=1S/C31H33F2N3O6/c1-19-23(12-7-13-26(19)37)28(39)35-24(15-20-8-4-3-5-9-20)27(38)30(41)36-18-31(32,33)16-25(36)29(40)34-17-21-10-6-11-22(14-21)42-2/h3-14,24-25,27,37-38H,15-18H2,1-2H3,(H,34,40)(H,35,39)/t24-,25-,27-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 581.62 g/mol, XLogP of 2.96, 10 rotatable bonds, 4 hydrogen bond donors, and 6 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-phenylbutanoyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 514614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).