(2S)-1-[(2S)-2-[[3-chloro-4-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide

C31H37ClN4O7 — CID 59043952

IUPAC(2S)-1-[(2S)-2-[[3-chloro-4-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc(NC(=O)C(C)(C)C)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1OCc1ccccc1
InChIInChI=1S/C31H37ClN4O7/c1-18(33-26(38)20-12-13-22(21(32)15-20)35-30(41)31(2,3)4)28(40)36-14-8-11-24(36)27(39)34-23-16-25(37)43-29(23)42-17-19-9-6-5-7-10-19/h5-7,9-10,12-13,15,18,23-24,29H,8,11,14,16-17H2,1-4H3,(H,33,38)(H,34,39)(H,35,41)/t18-,23-,24-,29?/m0/s1
InChIKeyISGKOROVTPNDAB-IHKAWKRDSA-N
MW613.11 g/mol
LogP3.41
Rot. Bonds9

About (2S)-1-[(2S)-2-[[3-chloro-4-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[3-chloro-4-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 59043952) has the molecular formula C31H37ClN4O7 and a molecular weight of 613.11 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[3-chloro-4-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[3-chloro-4-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
PubChem CID59043952
Molecular FormulaC31H37ClN4O7
Molecular Weight613.11 g/mol
Exact Mass612.24
IUPAC Name(2S)-1-[(2S)-2-[[3-chloro-4-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc(NC(=O)C(C)(C)C)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1OCc1ccccc1
InChIInChI=1S/C31H37ClN4O7/c1-18(33-26(38)20-12-13-22(21(32)15-20)35-30(41)31(2,3)4)28(40)36-14-8-11-24(36)27(39)34-23-16-25(37)43-29(23)42-17-19-9-6-5-7-10-19/h5-7,9-10,12-13,15,18,23-24,29H,8,11,14,16-17H2,1-4H3,(H,33,38)(H,34,39)(H,35,41)/t18-,23-,24-,29?/m0/s1
InChIKeyISGKOROVTPNDAB-IHKAWKRDSA-N
XLogP3.41
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.11
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
CID 59043793
(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-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
CID 59043883
(2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[5-oxo-2-(3-phenylpropoxy)oxolan-3-yl]pyrrolidine-2-carboxamide
CID 89001995
tert-butyl N-[1-oxo-1-[2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)carbamoyl]piperidin-1-yl]propan-2-yl]carbamate
CID 22977789
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)-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
(2S)-1-[(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 59043738
1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide
CID 91509440
(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(2R,3S)-2-cyclopentyloxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 59696821
(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-(2-cyclopentyloxy-5-oxooxolan-3-yl)pyrrolidine-2-carboxamide
CID 59696781
(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 11398092

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[3-chloro-4-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[3-chloro-4-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide (CID 59043952) is (2S)-1-[(2S)-2-[[3-chloro-4-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[3-chloro-4-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[3-chloro-4-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)c1ccc(NC(=O)C(C)(C)C)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1OCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-[[3-chloro-4-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is ISGKOROVTPNDAB-IHKAWKRDSA-N. The full InChI is InChI=1S/C31H37ClN4O7/c1-18(33-26(38)20-12-13-22(21(32)15-20)35-30(41)31(2,3)4)28(40)36-14-8-11-24(36)27(39)34-23-16-25(37)43-29(23)42-17-19-9-6-5-7-10-19/h5-7,9-10,12-13,15,18,23-24,29H,8,11,14,16-17H2,1-4H3,(H,33,38)(H,34,39)(H,35,41)/t18-,23-,24-,29?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[3-chloro-4-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[3-chloro-4-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 613.11 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[3-chloro-4-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59043952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).