(2S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propanoyl]-N-[2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide

C31H45N3O7 — CID 71031878

IUPAC(2S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propanoyl]-N-[2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)NC2CC(=O)OC2OC2C[C@H](C)CC[C@H]2C(C)C)cc(C)c1O
InChIInChI=1S/C31H45N3O7/c1-16(2)22-10-9-17(3)12-25(22)40-31-23(15-26(35)41-31)33-29(38)24-8-7-11-34(24)30(39)20(6)32-28(37)21-13-18(4)27(36)19(5)14-21/h13-14,16-17,20,22-25,31,36H,7-12,15H2,1-6H3,(H,32,37)(H,33,38)/t17-,20+,22+,23?,24+,25?,31?/m1/s1
InChIKeyQOQDDKLQLHMKLF-RPLFROIASA-N
MW571.72 g/mol
LogP3.35
Rot. Bonds8

About (2S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propanoyl]-N-[2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propanoyl]-N-[2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 71031878) has the molecular formula C31H45N3O7 and a molecular weight of 571.72 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propanoyl]-N-[2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propanoyl]-N-[2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
PubChem CID71031878
Molecular FormulaC31H45N3O7
Molecular Weight571.72 g/mol
Exact Mass571.33
IUPAC Name(2S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propanoyl]-N-[2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)NC2CC(=O)OC2OC2C[C@H](C)CC[C@H]2C(C)C)cc(C)c1O
InChIInChI=1S/C31H45N3O7/c1-16(2)22-10-9-17(3)12-25(22)40-31-23(15-26(35)41-31)33-29(38)24-8-7-11-34(24)30(39)20(6)32-28(37)21-13-18(4)27(36)19(5)14-21/h13-14,16-17,20,22-25,31,36H,7-12,15H2,1-6H3,(H,32,37)(H,33,38)/t17-,20+,22+,23?,24+,25?,31?/m1/s1
InChIKeyQOQDDKLQLHMKLF-RPLFROIASA-N
XLogP3.35
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propanoyl]-N-[2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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-amino-3,5-dichlorobenzoyl)amino]propanoyl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 59043738
(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]propanoyl]-N-[(2R,3S)-2-cyclopentyloxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 59696821
1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
CID 59043793
(2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-N-[5-oxo-2-(3-phenylpropoxy)oxolan-3-yl]pyrrolidine-2-carboxamide
CID 89001995
(2S)-1-[(2S)-2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]pyrrolidine-2-carboxamide
CID 59043883
N-[(2S)-1-[(2S)-2-[[(2R,3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-methylpyridine-3-carboxamide
CID 70805341
(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
tert-butyl N-[1-oxo-1-[2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)carbamoyl]piperidin-1-yl]propan-2-yl]carbamate
CID 22977789
(4S,7S)-7-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-6,10-dioxo-N-[(2S,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59947250
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propanoyl]-N-[2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propanoyl]-N-[2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide (CID 71031878) is (2S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propanoyl]-N-[2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propanoyl]-N-[2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propanoyl]-N-[2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide is Cc1cc(C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)NC2CC(=O)OC2OC2C[C@H](C)CC[C@H]2C(C)C)cc(C)c1O.
What is the InChIKey of (2S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propanoyl]-N-[2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is QOQDDKLQLHMKLF-RPLFROIASA-N. The full InChI is InChI=1S/C31H45N3O7/c1-16(2)22-10-9-17(3)12-25(22)40-31-23(15-26(35)41-31)33-29(38)24-8-7-11-34(24)30(39)20(6)32-28(37)21-13-18(4)27(36)19(5)14-21/h13-14,16-17,20,22-25,31,36H,7-12,15H2,1-6H3,(H,32,37)(H,33,38)/t17-,20+,22+,23?,24+,25?,31?/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propanoyl]-N-[2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propanoyl]-N-[2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 571.72 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propanoyl]-N-[2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71031878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).