(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide

C23H33F2N3O4 — CID 71209551

IUPAC(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)CC
InChIInChI=1S/C23H33F2N3O4/c1-4-11-26-21(31)18-13-23(24,25)14-28(18)22(32)19(29)17(27-20(30)15(3)5-2)12-16-9-7-6-8-10-16/h6-10,15,17-19,29H,4-5,11-14H2,1-3H3,(H,26,31)(H,27,30)/t15-,17-,18-,19-/m0/s1
InChIKeyIBJGURYSBYORKF-WNHJNPCNSA-N
MW453.53 g/mol
LogP1.88
Rot. Bonds10

About (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide (PubChem CID 71209551) has the molecular formula C23H33F2N3O4 and a molecular weight of 453.53 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide
PubChem CID71209551
Molecular FormulaC23H33F2N3O4
Molecular Weight453.53 g/mol
Exact Mass453.24
IUPAC Name(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide
SMILESCCCNC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)CC
InChIInChI=1S/C23H33F2N3O4/c1-4-11-26-21(31)18-13-23(24,25)14-28(18)22(32)19(29)17(27-20(30)15(3)5-2)12-16-9-7-6-8-10-16/h6-10,15,17-19,29H,4-5,11-14H2,1-3H3,(H,26,31)(H,27,30)/t15-,17-,18-,19-/m0/s1
InChIKeyIBJGURYSBYORKF-WNHJNPCNSA-N
XLogP1.88
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-difluoro-1-[2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide
CID 21042767
N-[4-[4,4-difluoro-2-(propylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 21042901
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 58682387
4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 21042757
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pentanoylamino)-4-phenylbutanoyl]-N-[[4-(methylamino)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142195114
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 89373343
N-[4-[2-[(2-chlorophenyl)methylcarbamoyl]-4,4-difluoropyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 21042862
4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)pyrrolidine-2-carboxamide
CID 149403984
oxolan-3-yl N-[4-[4,4-difluoro-2-[(2-methylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 21043103
N-[(2S,3S)-4-[(2S)-4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 89373342
(2S)-N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 58682271
N-[4-[4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 21042897

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide (CID 71209551) is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide is CCCNC(=O)[C@@H]1CC(F)(F)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)CC.
What is the InChIKey of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide?
The InChIKey is IBJGURYSBYORKF-WNHJNPCNSA-N. The full InChI is InChI=1S/C23H33F2N3O4/c1-4-11-26-21(31)18-13-23(24,25)14-28(18)22(32)19(29)17(27-20(30)15(3)5-2)12-16-9-7-6-8-10-16/h6-10,15,17-19,29H,4-5,11-14H2,1-3H3,(H,26,31)(H,27,30)/t15-,17-,18-,19-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide?
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide has a molecular weight of 453.53 g/mol, XLogP of 1.88, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[[(2S)-2-methylbutanoyl]amino]-4-phenylbutanoyl]-N-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71209551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).