trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid

C23H33N3O5 — CID 59205139

IUPACtrans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid
SMILESCC(C)N(C)[C@@H]1CCC(N2CC[C@H](NC(=O)OCc3ccccc3)C2=O)[C@H](C(=O)O)C1
InChIInChI=1S/C23H33N3O5/c1-15(2)25(3)17-9-10-20(18(13-17)22(28)29)26-12-11-19(21(26)27)24-23(30)31-14-16-7-5-4-6-8-16/h4-8,15,17-20H,9-14H2,1-3H3,(H,24,30)(H,28,29)/t17-,18-,19+,20?/m1/s1
InChIKeyAXOWQUKDYBZPBJ-WRURNZQNSA-N
MW431.53 g/mol
LogP2.48
Rot. Bonds7

About trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid

trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 59205139) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid
PubChem CID59205139
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Nametrans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid
SMILESCC(C)N(C)[C@@H]1CCC(N2CC[C@H](NC(=O)OCc3ccccc3)C2=O)[C@H](C(=O)O)C1
InChIInChI=1S/C23H33N3O5/c1-15(2)25(3)17-9-10-20(18(13-17)22(28)29)26-12-11-19(21(26)27)24-23(30)31-14-16-7-5-4-6-8-16/h4-8,15,17-20H,9-14H2,1-3H3,(H,24,30)(H,28,29)/t17-,18-,19+,20?/m1/s1
InChIKeyAXOWQUKDYBZPBJ-WRURNZQNSA-N
XLogP2.48
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid
CID 67534291
ethyl (1R)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;N-methylpropan-2-amine;trans-ethyl (1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 91104406
sodium;benzyl N-[(3S)-1-[(2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate;2-methylpropan-2-ol;sulfane;trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 157324165
benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate
CID 86596869
[(1R,3R,4S)-3-amino-4-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexyl]carbamic acid
CID 68566432
[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexyl]carbamic acid
CID 68566396
methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68767859
[(3S)-1-[(1S,2S,4R)-2-methoxy-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 68766973
[(3S)-1-[(1S,2S,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 68772620
[(3S)-1-[(1S,2R,4R)-2-(hydroxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 68772619
benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate
CID 77475000
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089

Frequently Asked Questions

What is the IUPAC name of trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid (CID 59205139) is trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid is CC(C)N(C)[C@@H]1CCC(N2CC[C@H](NC(=O)OCc3ccccc3)C2=O)[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is AXOWQUKDYBZPBJ-WRURNZQNSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-15(2)25(3)17-9-10-20(18(13-17)22(28)29)26-12-11-19(21(26)27)24-23(30)31-14-16-7-5-4-6-8-16/h4-8,15,17-20H,9-14H2,1-3H3,(H,24,30)(H,28,29)/t17-,18-,19+,20?/m1/s1.
What are the key properties of trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid?
trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 431.53 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59205139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).