2-[3-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-hydroxy-2-oxoimidazol-1-yl]acetic acid

C29H36N6O9 — CID 91896230

IUPAC2-[3-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-hydroxy-2-oxoimidazol-1-yl]acetic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Cn1cc(O)n(CC(=O)O)c1=O)C(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C29H36N6O9/c1-15(2)23(25(40)27-30-17-8-5-6-10-19(17)44-27)32-26(41)18-9-7-11-34(18)28(42)24(16(3)4)31-20(36)12-33-13-21(37)35(29(33)43)14-22(38)39/h5-6,8,10,13,15-16,18,23-24,37H,7,9,11-12,14H2,1-4H3,(H,31,36)(H,32,41)(H,38,39)/t18-,23-,24-/m0/s1
InChIKeyKNPQVKLFMRWSLG-NWVWQQAFSA-N
MW612.64 g/mol
LogP0.74
Rot. Bonds12

About 2-[3-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-hydroxy-2-oxoimidazol-1-yl]acetic acid

2-[3-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-hydroxy-2-oxoimidazol-1-yl]acetic acid (PubChem CID 91896230) has the molecular formula C29H36N6O9 and a molecular weight of 612.64 g/mol. Its IUPAC name is 2-[3-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-hydroxy-2-oxoimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-hydroxy-2-oxoimidazol-1-yl]acetic acid
PubChem CID91896230
Molecular FormulaC29H36N6O9
Molecular Weight612.64 g/mol
Exact Mass612.25
IUPAC Name2-[3-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-hydroxy-2-oxoimidazol-1-yl]acetic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Cn1cc(O)n(CC(=O)O)c1=O)C(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C29H36N6O9/c1-15(2)23(25(40)27-30-17-8-5-6-10-19(17)44-27)32-26(41)18-9-7-11-34(18)28(42)24(16(3)4)31-20(36)12-33-13-21(37)35(29(33)43)14-22(38)39/h5-6,8,10,13,15-16,18,23-24,37H,7,9,11-12,14H2,1-4H3,(H,31,36)(H,32,41)(H,38,39)/t18-,23-,24-/m0/s1
InChIKeyKNPQVKLFMRWSLG-NWVWQQAFSA-N
XLogP0.74
TPSA206.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.64
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[3-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-hydroxy-2-oxoimidazol-1-yl]acetic acid with MolForge

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Related Compounds

benzyl N-[1-[2-[[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 85104620
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(5-cyano-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10370853
benzyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10078395
2-[2-[[1-[2-[[4-[(4-chlorophenyl)sulfonylcarbamoyl]benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]-1,3-benzoxazole-5-carboxylic acid
CID 85150156
(2S,4R)-1-acetyl-4-(benzenesulfonyl)-N-[1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 71624483
4-N-(4-chlorophenyl)sulfonyl-1-N-[1-[2-[[1-[5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide
CID 19810392
5-methyl-N-[3-methyl-1-[2-[[3-methyl-1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazole-4-carboxamide
CID 90786127
4-N-(4-chlorophenyl)sulfonyl-1-N-[(2S)-1-[(2S)-2-[[1-(5-methoxy-1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,4-dicarboxamide
CID 70044142
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S)-1-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 71001749
benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-(1-methylbenzimidazol-2-yl)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 10415426
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-3-[[1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(7-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(3S)-4-(1,3-benzoxazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 161113241
1-N-[(2S)-1-[(2S)-2-[[2-(1,3-benzoxazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-N-propan-2-ylsulfonylbenzene-1,4-dicarboxamide
CID 70046021

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-hydroxy-2-oxoimidazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-hydroxy-2-oxoimidazol-1-yl]acetic acid (CID 91896230) is 2-[3-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-hydroxy-2-oxoimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-hydroxy-2-oxoimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-hydroxy-2-oxoimidazol-1-yl]acetic acid is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Cn1cc(O)n(CC(=O)O)c1=O)C(C)C)C(=O)c1nc2ccccc2o1.
What is the InChIKey of 2-[3-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-hydroxy-2-oxoimidazol-1-yl]acetic acid?
The InChIKey is KNPQVKLFMRWSLG-NWVWQQAFSA-N. The full InChI is InChI=1S/C29H36N6O9/c1-15(2)23(25(40)27-30-17-8-5-6-10-19(17)44-27)32-26(41)18-9-7-11-34(18)28(42)24(16(3)4)31-20(36)12-33-13-21(37)35(29(33)43)14-22(38)39/h5-6,8,10,13,15-16,18,23-24,37H,7,9,11-12,14H2,1-4H3,(H,31,36)(H,32,41)(H,38,39)/t18-,23-,24-/m0/s1.
What are the key properties of 2-[3-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-hydroxy-2-oxoimidazol-1-yl]acetic acid?
2-[3-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-hydroxy-2-oxoimidazol-1-yl]acetic acid has a molecular weight of 612.64 g/mol, XLogP of 0.74, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(2S)-1-[(2S)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-5-hydroxy-2-oxoimidazol-1-yl]acetic acid is sourced from PubChem (CID 91896230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).