(1R,3S,4S)-2-[(2S)-5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

C23H38N2O5 — CID 170010322

IUPAC(1R,3S,4S)-2-[(2S)-5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCC1CCCCC1)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C23H38N2O5/c1-23(2,3)30-22(29)24-18(11-7-10-15-8-5-4-6-9-15)20(26)25-17-13-12-16(14-17)19(25)21(27)28/h15-19H,4-14H2,1-3H3,(H,24,29)(H,27,28)/t16-,17+,18-,19-/m0/s1
InChIKeySRBMEZYWDGNHDT-RDGPPVDQSA-N
MW422.57 g/mol
LogP4.09
Rot. Bonds7

About (1R,3S,4S)-2-[(2S)-5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

(1R,3S,4S)-2-[(2S)-5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 170010322) has the molecular formula C23H38N2O5 and a molecular weight of 422.57 g/mol. Its IUPAC name is (1R,3S,4S)-2-[(2S)-5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4S)-2-[(2S)-5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID170010322
Molecular FormulaC23H38N2O5
Molecular Weight422.57 g/mol
Exact Mass422.28
IUPAC Name(1R,3S,4S)-2-[(2S)-5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCC1CCCCC1)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChIInChI=1S/C23H38N2O5/c1-23(2,3)30-22(29)24-18(11-7-10-15-8-5-4-6-9-15)20(26)25-17-13-12-16(14-17)19(25)21(27)28/h15-19H,4-14H2,1-3H3,(H,24,29)(H,27,28)/t16-,17+,18-,19-/m0/s1
InChIKeySRBMEZYWDGNHDT-RDGPPVDQSA-N
XLogP4.09
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4S)-2-[(2S)-5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid with MolForge

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Related Compounds

(2S)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171702983
tert-butyl N-[(2S)-5-cyclopentyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 166553850
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,4S)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
CID 170010229
tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
CID 58908502
tert-butyl N-[(1S)-1-cyclohexyl-2-[3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
CID 58604929
(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 90137543
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
tert-butyl (3R)-3-[[2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoate
CID 58605986
methyl 2-[3-cyclohexylpropyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 67873967
2-[[3-[[2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
CID 21016262
(2R)-5-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 165163536
tert-butyl N-[5-(4-hydroxycyclohexyl)-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 175536770

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-[(2S)-5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of (1R,3S,4S)-2-[(2S)-5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (CID 170010322) is (1R,3S,4S)-2-[(2S)-5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for (1R,3S,4S)-2-[(2S)-5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for (1R,3S,4S)-2-[(2S)-5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](CCCC1CCCCC1)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O.
What is the InChIKey of (1R,3S,4S)-2-[(2S)-5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is SRBMEZYWDGNHDT-RDGPPVDQSA-N. The full InChI is InChI=1S/C23H38N2O5/c1-23(2,3)30-22(29)24-18(11-7-10-15-8-5-4-6-9-15)20(26)25-17-13-12-16(14-17)19(25)21(27)28/h15-19H,4-14H2,1-3H3,(H,24,29)(H,27,28)/t16-,17+,18-,19-/m0/s1.
What are the key properties of (1R,3S,4S)-2-[(2S)-5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
(1R,3S,4S)-2-[(2S)-5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid has a molecular weight of 422.57 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-2-[(2S)-5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 170010322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).