methyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate

C25H28ClNO3 — CID 153288998

IUPACmethyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate
SMILESCC[C@H](NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC([C@H](C(=O)OC)c3ccccc3)C[C@@H]12
InChIInChI=1S/C25H28ClNO3/c1-3-21(27-24(28)16-9-11-18(26)12-10-16)23-19-13-17(14-20(19)23)22(25(29)30-2)15-7-5-4-6-8-15/h4-12,17,19-23H,3,13-14H2,1-2H3,(H,27,28)/t17?,19-,20+,21-,22+,23?/m0/s1
InChIKeyGLFHINJAPPTGED-UYEFQHONSA-N
MW425.96 g/mol
LogP5.08
Rot. Bonds7

About methyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate

methyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate (PubChem CID 153288998) has the molecular formula C25H28ClNO3 and a molecular weight of 425.96 g/mol. Its IUPAC name is methyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate
PubChem CID153288998
Molecular FormulaC25H28ClNO3
Molecular Weight425.96 g/mol
Exact Mass425.18
IUPAC Namemethyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate
SMILESCC[C@H](NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC([C@H](C(=O)OC)c3ccccc3)C[C@@H]12
InChIInChI=1S/C25H28ClNO3/c1-3-21(27-24(28)16-9-11-18(26)12-10-16)23-19-13-17(14-20(19)23)22(25(29)30-2)15-7-5-4-6-8-15/h4-12,17,19-23H,3,13-14H2,1-2H3,(H,27,28)/t17?,19-,20+,21-,22+,23?/m0/s1
InChIKeyGLFHINJAPPTGED-UYEFQHONSA-N
XLogP5.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate with MolForge

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Related Compounds

2-[[(1S,5R)-6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]amino]-2-phenylacetic acid;4-chloro-N-[1-[(1R,5S)-3-[[2-(methylamino)-2-oxo-1-phenylethyl]amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 159436078
4-chloro-N-[1-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propyl]benzamide
CID 162478471
4-chloro-N-[1-[(5S)-3-(4-phenylimidazol-1-yl)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 166839276
4-chloro-N-[1-[3-[(2-cyclopropyl-2-oxoethyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153288851
4-chloro-N-[1-[(1S,5R)-3-[(1-methylcyclopropyl)sulfonylamino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153289137
methyl 2-[(4-chlorobenzoyl)amino]-2-(3-hydroxy-6-bicyclo[3.1.0]hexanyl)acetate
CID 153288965
N-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide
CID 162478507
4-chloro-N-[1-[3-[4-(hydroxymethyl)triazol-1-yl]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153288994
methyl 2-cyclopropyl-2-phenylacetate
CID 82075532
4-chloro-N-[1-[3-(7-chloroquinazolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 162478506
[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate
CID 153289096
3-[(4-chlorobenzoyl)amino]-3-cyclopropylpropanoic acid
CID 81362129

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate (CID 153288998) is methyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate is CC[C@H](NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC([C@H](C(=O)OC)c3ccccc3)C[C@@H]12.
What is the InChIKey of methyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate?
The InChIKey is GLFHINJAPPTGED-UYEFQHONSA-N. The full InChI is InChI=1S/C25H28ClNO3/c1-3-21(27-24(28)16-9-11-18(26)12-10-16)23-19-13-17(14-20(19)23)22(25(29)30-2)15-7-5-4-6-8-15/h4-12,17,19-23H,3,13-14H2,1-2H3,(H,27,28)/t17?,19-,20+,21-,22+,23?/m0/s1.
What are the key properties of methyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate?
methyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate has a molecular weight of 425.96 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate is sourced from PubChem (CID 153288998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).