(1S,5R)-2-[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid

C20H32N2O5 — CID 15489457

IUPAC(1S,5R)-2-[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)N1CC[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/C20H32N2O5/c1-19(2,3)27-18(26)21-15(11-13-7-5-4-6-8-13)16(23)22-10-9-14-12-20(14,22)17(24)25/h13-15H,4-12H2,1-3H3,(H,21,26)(H,24,25)/t14-,15-,20+/m1/s1
InChIKeyQSSOJZQUAAOTNW-SXGZJXTBSA-N
MW380.49 g/mol
LogP2.93
Rot. Bonds5

About (1S,5R)-2-[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid

(1S,5R)-2-[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 15489457) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is (1S,5R)-2-[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-2-[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID15489457
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Name(1S,5R)-2-[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)N1CC[C@@H]2C[C@@]21C(=O)O
InChIInChI=1S/C20H32N2O5/c1-19(2,3)27-18(26)21-15(11-13-7-5-4-6-8-13)16(23)22-10-9-14-12-20(14,22)17(24)25/h13-15H,4-12H2,1-3H3,(H,21,26)(H,24,25)/t14-,15-,20+/m1/s1
InChIKeyQSSOJZQUAAOTNW-SXGZJXTBSA-N
XLogP2.93
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-2-[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid with MolForge

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Related Compounds

3-{[(1R,2S,5S)-3-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-2-oxohexanoic acid
CID 16087154
(2S)-2-(1-tert-butoxycarbonyl-4-piperidyl)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(isobutoxycarbonylamino)acetyl]amino]-4-methyl-pentanoyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]acetic acid
CID 6481508
(2S,3R)-2-((1S,4S)-4-(((S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxamido)methyl)cyclohexanecarboxamido)-3-methylpentanoic acid
CID 16403592
(R)-2-((1S,4R)-4-(((S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxamido)methyl)cyclohexanecarboxamido)-4-methylpentanoic acid
CID 16405294
Lisinopril specified impurity F
CID 71587933
1-({1-[2-(2-Acetylamino-2-cyclohexyl-acetylamino)-3-methyl-butyryl]-pyrrolidine-2-carbonyl}-amino)-cyclopropanecarboxylic acid
CID 504168
N-{[trans-4-({[1-(tert-butoxycarbonyl)-L-prolyl]amino}methyl)cyclohexyl]carbonyl}-L-leucine
CID 16404090
N-{[trans-4-({[1-(tert-butoxycarbonyl)-L-prolyl]amino}methyl)cyclohexyl]carbonyl}-L-valine
CID 16404054
(1R,2S,5S)-3-((S)-2-((tert-Butoxycarbonyl)amino)-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 11660672
methyl (1R,2S,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 57841906
(1R,2S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 57842258
methyl (1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58263159

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1S,5R)-2-[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 15489457) is (1S,5R)-2-[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1S,5R)-2-[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1S,5R)-2-[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)N1CC[C@@H]2C[C@@]21C(=O)O.
What is the InChIKey of (1S,5R)-2-[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is QSSOJZQUAAOTNW-SXGZJXTBSA-N. The full InChI is InChI=1S/C20H32N2O5/c1-19(2,3)27-18(26)21-15(11-13-7-5-4-6-8-13)16(23)22-10-9-14-12-20(14,22)17(24)25/h13-15H,4-12H2,1-3H3,(H,21,26)(H,24,25)/t14-,15-,20+/m1/s1.
What are the key properties of (1S,5R)-2-[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(1S,5R)-2-[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 380.49 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 15489457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).