3-[[1-[(2S)-3-methyl-2-[(3-phenylcyclopentanecarbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C26H35N3O6 — CID 89206441

IUPAC3-[[1-[(2S)-3-methyl-2-[(3-phenylcyclopentanecarbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)C1CCC(c2ccccc2)C1)C(=O)N1CCCC1C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C26H35N3O6/c1-16(2)23(28-24(33)19-11-10-18(13-19)17-7-4-3-5-8-17)26(35)29-12-6-9-21(29)25(34)27-20(15-30)14-22(31)32/h3-5,7-8,15-16,18-21,23H,6,9-14H2,1-2H3,(H,27,34)(H,28,33)(H,31,32)/t18?,19?,20?,21?,23-/m0/s1
InChIKeyLTYYJGYLYFMCMF-LUKFGJPWSA-N
MW485.58 g/mol
LogP1.86
Rot. Bonds10

About 3-[[1-[(2S)-3-methyl-2-[(3-phenylcyclopentanecarbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

3-[[1-[(2S)-3-methyl-2-[(3-phenylcyclopentanecarbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 89206441) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-[[1-[(2S)-3-methyl-2-[(3-phenylcyclopentanecarbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[1-[(2S)-3-methyl-2-[(3-phenylcyclopentanecarbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID89206441
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Name3-[[1-[(2S)-3-methyl-2-[(3-phenylcyclopentanecarbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)C1CCC(c2ccccc2)C1)C(=O)N1CCCC1C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C26H35N3O6/c1-16(2)23(28-24(33)19-11-10-18(13-19)17-7-4-3-5-8-17)26(35)29-12-6-9-21(29)25(34)27-20(15-30)14-22(31)32/h3-5,7-8,15-16,18-21,23H,6,9-14H2,1-2H3,(H,27,34)(H,28,33)(H,31,32)/t18?,19?,20?,21?,23-/m0/s1
InChIKeyLTYYJGYLYFMCMF-LUKFGJPWSA-N
XLogP1.86
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
(3S)-3-[[1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206322
(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043776
(3S)-3-[[(2S)-1-[(2S)-2-[[2-(4-fluorobenzoyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043716
(3S)-3-[[(2S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043809
(3S)-3-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001843
(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[(3-phenylcinnoline-4-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043683
(3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 89206466
(3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730879
(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043982
(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 11214372
(3S)-3-[[(2S)-1-[(2S)-2-(1,3-benzothiazole-6-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043761

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2S)-3-methyl-2-[(3-phenylcyclopentanecarbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[1-[(2S)-3-methyl-2-[(3-phenylcyclopentanecarbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 89206441) is 3-[[1-[(2S)-3-methyl-2-[(3-phenylcyclopentanecarbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[1-[(2S)-3-methyl-2-[(3-phenylcyclopentanecarbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[1-[(2S)-3-methyl-2-[(3-phenylcyclopentanecarbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)C1CCC(c2ccccc2)C1)C(=O)N1CCCC1C(=O)NC(C=O)CC(=O)O.
What is the InChIKey of 3-[[1-[(2S)-3-methyl-2-[(3-phenylcyclopentanecarbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is LTYYJGYLYFMCMF-LUKFGJPWSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-16(2)23(28-24(33)19-11-10-18(13-19)17-7-4-3-5-8-17)26(35)29-12-6-9-21(29)25(34)27-20(15-30)14-22(31)32/h3-5,7-8,15-16,18-21,23H,6,9-14H2,1-2H3,(H,27,34)(H,28,33)(H,31,32)/t18?,19?,20?,21?,23-/m0/s1.
What are the key properties of 3-[[1-[(2S)-3-methyl-2-[(3-phenylcyclopentanecarbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
3-[[1-[(2S)-3-methyl-2-[(3-phenylcyclopentanecarbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 485.58 g/mol, XLogP of 1.86, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2S)-3-methyl-2-[(3-phenylcyclopentanecarbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89206441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).