trans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide

C48H54N6O6 — CID 158305523

IUPACtrans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CC[C@@H](c2ccccc2)C1)C(=O)CCc1ccc2c(N)noc2c1.C[C@H](NC(=O)[C@@H]1CC[C@@H](c2ccccc2)C1)C(=O)CCc1ccc2c(N)noc2c1
InChIInChI=1S/2C24H27N3O3/c2*1-15(21(28)12-8-16-7-11-20-22(13-16)30-27-23(20)25)26-24(29)19-10-9-18(14-19)17-5-3-2-4-6-17/h2*2-7,11,13,15,18-19H,8-10,12,14H2,1H3,(H2,25,27)(H,26,29)/t2*15-,18+,19+/m00/s1
InChIKeyGNAOPYNIKPEZMF-CSAUJLSMSA-N
MW811.00 g/mol
LogP8.00
Rot. Bonds14

About trans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide

trans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide (PubChem CID 158305523) has the molecular formula C48H54N6O6 and a molecular weight of 811.00 g/mol. Its IUPAC name is trans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
PubChem CID158305523
Molecular FormulaC48H54N6O6
Molecular Weight811.00 g/mol
Exact Mass810.41
IUPAC Nametrans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CC[C@@H](c2ccccc2)C1)C(=O)CCc1ccc2c(N)noc2c1.C[C@H](NC(=O)[C@@H]1CC[C@@H](c2ccccc2)C1)C(=O)CCc1ccc2c(N)noc2c1
InChIInChI=1S/2C24H27N3O3/c2*1-15(21(28)12-8-16-7-11-20-22(13-16)30-27-23(20)25)26-24(29)19-10-9-18(14-19)17-5-3-2-4-6-17/h2*2-7,11,13,15,18-19H,8-10,12,14H2,1H3,(H2,25,27)(H,26,29)/t2*15-,18+,19+/m00/s1
InChIKeyGNAOPYNIKPEZMF-CSAUJLSMSA-N
XLogP8.00
TPSA196.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.00
LogP ≤ 58.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
CID 172966942
[(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate
CID 172918172
(2R,4R)-N-[(2S)-1-[(3-amino-1,2-benzoxazol-6-yl)methylamino]-1-oxopropan-2-yl]-4-phenylpyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175888221
trans-(1R,3R)-N-[(2S)-5-(3-fluoro-1H-pyrrolo[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
CID 158148097
cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 160984993
trans-(1R,3R)-N-[(2S)-5-[5-chloro-2-(tetrazol-2-yl)phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
CID 158077851
cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide
CID 162262767
2-[(4-phenylcyclohexanecarbonyl)amino]propanoic acid
CID 119225869
(2R,4S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-1,1-dimethyl-4-phenylpiperidin-1-ium-2-carboxamide;cis-(1R,3S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-3-phenylcyclohexane-1-carboxamide
CID 157407477
cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 159292459
acetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate
CID 159416327
2,2-difluoroethyl (2R,4S)-2-[[(2S)-3-oxo-5-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
CID 157176979

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide (CID 158305523) is trans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide is C[C@H](NC(=O)[C@@H]1CC[C@@H](c2ccccc2)C1)C(=O)CCc1ccc2c(N)noc2c1.C[C@H](NC(=O)[C@@H]1CC[C@@H](c2ccccc2)C1)C(=O)CCc1ccc2c(N)noc2c1.
What is the InChIKey of trans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide?
The InChIKey is GNAOPYNIKPEZMF-CSAUJLSMSA-N. The full InChI is InChI=1S/2C24H27N3O3/c2*1-15(21(28)12-8-16-7-11-20-22(13-16)30-27-23(20)25)26-24(29)19-10-9-18(14-19)17-5-3-2-4-6-17/h2*2-7,11,13,15,18-19H,8-10,12,14H2,1H3,(H2,25,27)(H,26,29)/t2*15-,18+,19+/m00/s1.
What are the key properties of trans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide?
trans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide has a molecular weight of 811.00 g/mol, XLogP of 8.00, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide is sourced from PubChem (CID 158305523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).