(3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C23H31N3O7 — CID 59043828

IUPAC(3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)N[C@H](C(=O)N2CCCC2C(=O)N[C@H](C=O)CC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C23H31N3O7/c1-23(2,3)19(25-20(30)14-7-9-16(33-4)10-8-14)22(32)26-11-5-6-17(26)21(31)24-15(13-27)12-18(28)29/h7-10,13,15,17,19H,5-6,11-12H2,1-4H3,(H,24,31)(H,25,30)(H,28,29)/t15-,17?,19+/m0/s1
InChIKeyVPYSGJZNSWDZIW-APROBQCTSA-N
MW461.52 g/mol
LogP0.99
Rot. Bonds9

About (3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59043828) has the molecular formula C23H31N3O7 and a molecular weight of 461.52 g/mol. Its IUPAC name is (3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID59043828
Molecular FormulaC23H31N3O7
Molecular Weight461.52 g/mol
Exact Mass461.22
IUPAC Name(3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc(C(=O)N[C@H](C(=O)N2CCCC2C(=O)N[C@H](C=O)CC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C23H31N3O7/c1-23(2,3)19(25-20(30)14-7-9-16(33-4)10-8-14)22(32)26-11-5-6-17(26)21(31)24-15(13-27)12-18(28)29/h7-10,13,15,17,19H,5-6,11-12H2,1-4H3,(H,24,31)(H,25,30)(H,28,29)/t15-,17?,19+/m0/s1
InChIKeyVPYSGJZNSWDZIW-APROBQCTSA-N
XLogP0.99
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730854
(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043739
(3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043789
(Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid
CID 71470445
(3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730935
(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043982
(E,3S)-3-[[(2R)-1-[(2S)-3,3-dimethyl-2-(quinoline-6-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-5-methylsulfonylpent-4-enoic acid
CID 71470110
(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043908
(3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 89206466
(3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206345
3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977631
(3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(cyclopropylmethoxy)phenyl]methylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 163529193

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 59043828) is (3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is COc1ccc(C(=O)N[C@H](C(=O)N2CCCC2C(=O)N[C@H](C=O)CC(=O)O)C(C)(C)C)cc1.
What is the InChIKey of (3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is VPYSGJZNSWDZIW-APROBQCTSA-N. The full InChI is InChI=1S/C23H31N3O7/c1-23(2,3)19(25-20(30)14-7-9-16(33-4)10-8-14)22(32)26-11-5-6-17(26)21(31)24-15(13-27)12-18(28)29/h7-10,13,15,17,19H,5-6,11-12H2,1-4H3,(H,24,31)(H,25,30)(H,28,29)/t15-,17?,19+/m0/s1.
What are the key properties of (3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 461.52 g/mol, XLogP of 0.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59043828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).