[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-(pyridin-3-ylmethyl)imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid

C22H28N4O4 — CID 67333645

IUPAC[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-(pyridin-3-ylmethyl)imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid
SMILESCC(C)C1N[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)O)C(=O)N1Cc1cccnc1
InChIInChI=1S/C22H28N4O4/c1-14(2)20-25-18(21(28)26(20)13-16-9-6-10-23-12-16)19(27)17(24-22(29)30)11-15-7-4-3-5-8-15/h3-10,12,14,17-20,24-25,27H,11,13H2,1-2H3,(H,29,30)/t17-,18-,19+,20?/m0/s1
InChIKeyUPOWXGAWRNBRMX-GURQWTFNSA-N
MW412.49 g/mol
LogP1.60
Rot. Bonds8

About [(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-(pyridin-3-ylmethyl)imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid

[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-(pyridin-3-ylmethyl)imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid (PubChem CID 67333645) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is [(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-(pyridin-3-ylmethyl)imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-(pyridin-3-ylmethyl)imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid
PubChem CID67333645
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-(pyridin-3-ylmethyl)imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid
SMILESCC(C)C1N[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)O)C(=O)N1Cc1cccnc1
InChIInChI=1S/C22H28N4O4/c1-14(2)20-25-18(21(28)26(20)13-16-9-6-10-23-12-16)19(27)17(24-22(29)30)11-15-7-4-3-5-8-15/h3-10,12,14,17-20,24-25,27H,11,13H2,1-2H3,(H,29,30)/t17-,18-,19+,20?/m0/s1
InChIKeyUPOWXGAWRNBRMX-GURQWTFNSA-N
XLogP1.60
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-(pyridin-3-ylmethyl)imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid with MolForge

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Related Compounds

Statine-like inhibitor A
CID 6539218
A-792611
CID 11274374
methyl (1S)-1-[({(1S,2S,4S)-4-{[(2S)-2-(3-benzyl-2-oxo-1-imidazolidinyl)-3,3-dimethylbutanoyl]amino}-2-hydroxy-5-phenyl-1-[4-(2-pyridinyl)benzyl]pentyl}amino)carbonyl]-2,2-dimethylpropylcarbamate
CID 42626174
Statine-like inhibitor 14
CID 6539219
tert-butyl N-[(1S)-1-{[(1S)-1-{[(2S,3S,5R)-3-hydroxy-5-methyl-5-{[(1S)-2-methyl-1-[(pyridin-4-ylmethyl)carbamoyl]propyl]carbamoyl}-1-phenylpentan-2-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamate
CID 23644687
H-Poa-ser-Gly-Phe-Leu-Thr-OH
CID 44439896
tert-butyl N-[(1S,2S,4R)-1,4-dibenzyl-2-hydroxy-5-[[(1S)-2-methyl-1-(3-pyridylmethylcarbamoyl)propyl]amino]-5-oxo-pentyl]carbamate
CID 5479298
(4S)-5-cyclohexyl-2,2-difluoro-3-hydroxy-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-3-phenyl-2-(3-pyridin-3-ylpropanoylamino)propanoyl]amino]pent-4-enoyl]amino]pentanamide
CID 44278918
(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2R)-3-methyl-2-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]butanamide
CID 44340358
(2S)-N-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[[(2R)-3-methyl-2-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]butanamide
CID 44340552
{1-[1-(1-Cyclohexylmethyl-3,3-difluoro-2-hydroxy-3-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-propylcarbamoyl)-2-(2H-imidazol-2-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 90662800
Ac-Ser-D-Pro-Arg-4Pal-Cha-Aib-Asn-Lys-Aib-Thr-Arg-Gln-Arg-Cha-NH2
CID 137637657

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-(pyridin-3-ylmethyl)imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of [(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-(pyridin-3-ylmethyl)imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid (CID 67333645) is [(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-(pyridin-3-ylmethyl)imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for [(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-(pyridin-3-ylmethyl)imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for [(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-(pyridin-3-ylmethyl)imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid is CC(C)C1N[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)O)C(=O)N1Cc1cccnc1.
What is the InChIKey of [(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-(pyridin-3-ylmethyl)imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is UPOWXGAWRNBRMX-GURQWTFNSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-14(2)20-25-18(21(28)26(20)13-16-9-6-10-23-12-16)19(27)17(24-22(29)30)11-15-7-4-3-5-8-15/h3-10,12,14,17-20,24-25,27H,11,13H2,1-2H3,(H,29,30)/t17-,18-,19+,20?/m0/s1.
What are the key properties of [(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-(pyridin-3-ylmethyl)imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid?
[(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-(pyridin-3-ylmethyl)imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 412.49 g/mol, XLogP of 1.60, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-hydroxy-1-[(4S)-5-oxo-2-propan-2-yl-1-(pyridin-3-ylmethyl)imidazolidin-4-yl]-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 67333645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).