(2S)-1-[(2S)-2-[(2-chloro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide

C24H32ClN3O7 — CID 11409619

IUPAC(2S)-1-[(2S)-2-[(2-chloro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
SMILESCCO[C@@H]1OC(=O)C[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cccc(OC)c1Cl)C(C)C
InChIInChI=1S/C24H32ClN3O7/c1-5-34-24-15(12-18(29)35-24)26-22(31)16-9-7-11-28(16)23(32)20(13(2)3)27-21(30)14-8-6-10-17(33-4)19(14)25/h6,8,10,13,15-16,20,24H,5,7,9,11-12H2,1-4H3,(H,26,31)(H,27,30)/t15-,16+,20+,24-/m1/s1
InChIKeyXNUXPLRCQDKRTM-WQYJIASKSA-N
MW509.99 g/mol
LogP1.89
Rot. Bonds9

About (2S)-1-[(2S)-2-[(2-chloro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(2-chloro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 11409619) has the molecular formula C24H32ClN3O7 and a molecular weight of 509.99 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2-chloro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(2-chloro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
PubChem CID11409619
Molecular FormulaC24H32ClN3O7
Molecular Weight509.99 g/mol
Exact Mass509.19
IUPAC Name(2S)-1-[(2S)-2-[(2-chloro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
SMILESCCO[C@@H]1OC(=O)C[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cccc(OC)c1Cl)C(C)C
InChIInChI=1S/C24H32ClN3O7/c1-5-34-24-15(12-18(29)35-24)26-22(31)16-9-7-11-28(16)23(32)20(13(2)3)27-21(30)14-8-6-10-17(33-4)19(14)25/h6,8,10,13,15-16,20,24H,5,7,9,11-12H2,1-4H3,(H,26,31)(H,27,30)/t15-,16+,20+,24-/m1/s1
InChIKeyXNUXPLRCQDKRTM-WQYJIASKSA-N
XLogP1.89
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59730844
(2S)-1-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 11352802
(2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 59730839
(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 59730823
1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide
CID 91509440
(2S)-N-[(2R,3S)-2-butoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 59730849
(2S)-1-[(2S)-2-[(2-chlorobenzoyl)amino]-3-(1,3-thiazol-4-yl)propanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 11180170
(4S)-N-[(2R)-2-ethoxy-5-oxooxolan-3-yl]-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89432362
(2S)-1-[(2S)-3-methyl-2-[(3-methylbenzene-4-ide-1-carbonyl)amino]butanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide;yttrium
CID 59696786
1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 59043913
(2S)-1-[(2S)-2-[(4-acetamido-5-chloro-2-methoxybenzoyl)amino]propanoyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
CID 59696791
(2S)-1-[(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 59043738

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2-chloro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(2-chloro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide (CID 11409619) is (2S)-1-[(2S)-2-[(2-chloro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(2-chloro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(2-chloro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide is CCO[C@@H]1OC(=O)C[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cccc(OC)c1Cl)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[(2-chloro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is XNUXPLRCQDKRTM-WQYJIASKSA-N. The full InChI is InChI=1S/C24H32ClN3O7/c1-5-34-24-15(12-18(29)35-24)26-22(31)16-9-7-11-28(16)23(32)20(13(2)3)27-21(30)14-8-6-10-17(33-4)19(14)25/h6,8,10,13,15-16,20,24H,5,7,9,11-12H2,1-4H3,(H,26,31)(H,27,30)/t15-,16+,20+,24-/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-[(2-chloro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[(2-chloro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 509.99 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(2-chloro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-N-[(2R,3R)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11409619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).