(3S)-4-hydroxy-3-[[(2S)-1-[(2S)-2-[(5-methoxy-2-methylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid

C23H33N3O7 — CID 143111069

IUPAC(3S)-4-hydroxy-3-[[(2S)-1-[(2S)-2-[(5-methoxy-2-methylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCOc1ccc(C)c(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)CC(=O)O)C(C)C)c1
InChIInChI=1S/C23H33N3O7/c1-13(2)20(25-21(30)17-11-16(33-4)8-7-14(17)3)23(32)26-9-5-6-18(26)22(31)24-15(12-27)10-19(28)29/h7-8,11,13,15,18,20,27H,5-6,9-10,12H2,1-4H3,(H,24,31)(H,25,30)(H,28,29)/t15-,18-,20-/m0/s1
InChIKeyJWUKAGIHONMOSP-QSFXBCCZSA-N
MW463.53 g/mol
LogP0.70
Rot. Bonds10

About (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-2-[(5-methoxy-2-methylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid

(3S)-4-hydroxy-3-[[(2S)-1-[(2S)-2-[(5-methoxy-2-methylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 143111069) has the molecular formula C23H33N3O7 and a molecular weight of 463.53 g/mol. Its IUPAC name is (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-2-[(5-methoxy-2-methylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-hydroxy-3-[[(2S)-1-[(2S)-2-[(5-methoxy-2-methylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID143111069
Molecular FormulaC23H33N3O7
Molecular Weight463.53 g/mol
Exact Mass463.23
IUPAC Name(3S)-4-hydroxy-3-[[(2S)-1-[(2S)-2-[(5-methoxy-2-methylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCOc1ccc(C)c(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)CC(=O)O)C(C)C)c1
InChIInChI=1S/C23H33N3O7/c1-13(2)20(25-21(30)17-11-16(33-4)8-7-14(17)3)23(32)26-9-5-6-18(26)22(31)24-15(12-27)10-19(28)29/h7-8,11,13,15,18,20,27H,5-6,9-10,12H2,1-4H3,(H,24,31)(H,25,30)(H,28,29)/t15-,18-,20-/m0/s1
InChIKeyJWUKAGIHONMOSP-QSFXBCCZSA-N
XLogP0.70
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730935
(2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 68540806
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 58609613
(2S)-1-[(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 10530236
(2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
CID 73354820
(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 11214372
N-butan-2-yl-1-(2,4-dimethoxybenzoyl)pyrrolidine-2-carboxamide
CID 136576718
N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 72679175
3-[[1-[2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid
CID 151324980
tert-butyl N-[1-[2-[[1-bis(4-methoxyphenoxy)phosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 72678979
(2S)-1-[(2S)-2-(2,5-dimethoxyphenyl)-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 11023738
1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidine-2-carboxamide
CID 91509440

Frequently Asked Questions

What is the IUPAC name of (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-2-[(5-methoxy-2-methylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-2-[(5-methoxy-2-methylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid (CID 143111069) is (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-2-[(5-methoxy-2-methylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-2-[(5-methoxy-2-methylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-2-[(5-methoxy-2-methylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid is COc1ccc(C)c(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CO)CC(=O)O)C(C)C)c1.
What is the InChIKey of (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-2-[(5-methoxy-2-methylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is JWUKAGIHONMOSP-QSFXBCCZSA-N. The full InChI is InChI=1S/C23H33N3O7/c1-13(2)20(25-21(30)17-11-16(33-4)8-7-14(17)3)23(32)26-9-5-6-18(26)22(31)24-15(12-27)10-19(28)29/h7-8,11,13,15,18,20,27H,5-6,9-10,12H2,1-4H3,(H,24,31)(H,25,30)(H,28,29)/t15-,18-,20-/m0/s1.
What are the key properties of (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-2-[(5-methoxy-2-methylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
(3S)-4-hydroxy-3-[[(2S)-1-[(2S)-2-[(5-methoxy-2-methylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 463.53 g/mol, XLogP of 0.70, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-2-[(5-methoxy-2-methylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 143111069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).