(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C22H30N2O5 — CID 168917158

IUPAC(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C22H30N2O5/c1-5-13(2)17(23-21(28)29-12-14-9-7-6-8-10-14)19(25)24-11-15-16(22(15,3)4)18(24)20(26)27/h6-10,13,15-18H,5,11-12H2,1-4H3,(H,23,28)(H,26,27)/t13-,15-,16-,17-,18-/m0/s1
InChIKeyBQQZBCUCBWLWRJ-HILJTLORSA-N
MW402.49 g/mol
LogP2.90
Rot. Bonds7

About (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 168917158) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID168917158
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C22H30N2O5/c1-5-13(2)17(23-21(28)29-12-14-9-7-6-8-10-14)19(25)24-11-15-16(22(15,3)4)18(24)20(26)27/h6-10,13,15-18H,5,11-12H2,1-4H3,(H,23,28)(H,26,27)/t13-,15-,16-,17-,18-/m0/s1
InChIKeyBQQZBCUCBWLWRJ-HILJTLORSA-N
XLogP2.90
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate
CID 15021070
benzyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 168917370
benzyl N-(3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamate
CID 51149564
6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167813
6,6-dimethyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167815
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170164560
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate
CID 55937257
(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-(2-methylpropanoylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174185947
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550
benzyl N-[(2S,3S)-1-[(5R,6S)-2-amino-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 70093848

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 168917158) is (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is BQQZBCUCBWLWRJ-HILJTLORSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-5-13(2)17(23-21(28)29-12-14-9-7-6-8-10-14)19(25)24-11-15-16(22(15,3)4)18(24)20(26)27/h6-10,13,15-18H,5,11-12H2,1-4H3,(H,23,28)(H,26,27)/t13-,15-,16-,17-,18-/m0/s1.
What are the key properties of (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 402.49 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 168917158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).