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

C22H29N3O7 — CID 59730935

IUPAC(3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIInChI=1S/C22H29N3O7/c1-13(2)19(24-20(29)15-7-4-5-9-17(15)32-3)22(31)25-10-6-8-16(25)21(30)23-14(12-26)11-18(27)28/h4-5,7,9,12-14,16,19H,6,8,10-11H2,1-3H3,(H,23,30)(H,24,29)(H,27,28)/t14-,16-,19-/m0/s1
InChIKeyRULYZCATXMXOLZ-QOKNQOGYSA-N
MW447.49 g/mol
LogP0.60
Rot. Bonds10

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

(3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59730935) has the molecular formula C22H29N3O7 and a molecular weight of 447.49 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID59730935
Molecular FormulaC22H29N3O7
Molecular Weight447.49 g/mol
Exact Mass447.20
IUPAC Name(3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIInChI=1S/C22H29N3O7/c1-13(2)19(24-20(29)15-7-4-5-9-17(15)32-3)22(31)25-10-6-8-16(25)21(30)23-14(12-26)11-18(27)28/h4-5,7,9,12-14,16,19H,6,8,10-11H2,1-3H3,(H,23,30)(H,24,29)(H,27,28)/t14-,16-,19-/m0/s1
InChIKeyRULYZCATXMXOLZ-QOKNQOGYSA-N
XLogP0.60
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 50.60
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-[[2-(4-fluorobenzoyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043716
(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)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043776
(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)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 11214372
(3S)-3-[[1-[(2S)-2-(naphthalene-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001866
3-[[1-[(2S)-3-methyl-2-[(3-phenylcyclopentanecarbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206441
(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[(3-phenylcinnoline-4-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043683
(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043982
(2S)-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59730844
(3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 89206466
(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 (3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 59730935) is (3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is COc1ccccc1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O)C(C)C.
What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is RULYZCATXMXOLZ-QOKNQOGYSA-N. The full InChI is InChI=1S/C22H29N3O7/c1-13(2)19(24-20(29)15-7-4-5-9-17(15)32-3)22(31)25-10-6-8-16(25)21(30)23-14(12-26)11-18(27)28/h4-5,7,9,12-14,16,19H,6,8,10-11H2,1-3H3,(H,23,30)(H,24,29)(H,27,28)/t14-,16-,19-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 447.49 g/mol, XLogP of 0.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59730935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).