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

C49H57Cl2N5O5 — CID 159436078

IUPAC2-[[(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
SMILESCCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(NC(C(=O)NC)c3ccccc3)C[C@@H]12.CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(NC(C(=O)O)c3ccccc3)C[C@@H]12
InChIInChI=1S/C25H30ClN3O2.C24H27ClN2O3/c1-3-21(29-24(30)16-9-11-17(26)12-10-16)22-19-13-18(14-20(19)22)28-23(25(31)27-2)15-7-5-4-6-8-15;1-2-20(27-23(28)15-8-10-16(25)11-9-15)21-18-12-17(13-19(18)21)26-22(24(29)30)14-6-4-3-5-7-14/h4-12,18-23,28H,3,13-14H2,1-2H3,(H,27,31)(H,29,30);3-11,17-22,26H,2,12-13H2,1H3,(H,27,28)(H,29,30)/t18?,19-,20+,21?,22?,23?;17?,18-,19+,20?,21?,22?
InChIKeyLRPBEMNZPJBFLS-GRFDKWNKSA-N
MW866.93 g/mol
LogP8.24
Rot. Bonds16

About 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

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 (PubChem CID 159436078) has the molecular formula C49H57Cl2N5O5 and a molecular weight of 866.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID159436078
Molecular FormulaC49H57Cl2N5O5
Molecular Weight866.93 g/mol
Exact Mass865.37
IUPAC Name2-[[(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
SMILESCCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(NC(C(=O)NC)c3ccccc3)C[C@@H]12.CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(NC(C(=O)O)c3ccccc3)C[C@@H]12
InChIInChI=1S/C25H30ClN3O2.C24H27ClN2O3/c1-3-21(29-24(30)16-9-11-17(26)12-10-16)22-19-13-18(14-20(19)22)28-23(25(31)27-2)15-7-5-4-6-8-15;1-2-20(27-23(28)15-8-10-16(25)11-9-15)21-18-12-17(13-19(18)21)26-22(24(29)30)14-6-4-3-5-7-14/h4-12,18-23,28H,3,13-14H2,1-2H3,(H,27,31)(H,29,30);3-11,17-22,26H,2,12-13H2,1H3,(H,27,28)(H,29,30)/t18?,19-,20+,21?,22?,23?;17?,18-,19+,20?,21?,22?
InChIKeyLRPBEMNZPJBFLS-GRFDKWNKSA-N
XLogP8.24
TPSA148.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.93
LogP ≤ 58.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[(1S,5R)-6-[(1S)-1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]-2-phenylacetate
CID 153288998
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
N-[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl]pyrimidine-4-carboxamide
CID 162478507
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-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propyl]benzamide
CID 162478471
4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 149471257
4-chloro-N-[1-[3-[4-(hydroxymethyl)triazol-1-yl]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153288994
N-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]benzamide
CID 15658553
[6-[1-[(4-chlorobenzoyl)amino]propyl]-3-bicyclo[3.1.0]hexanyl] N-(4-nitrophenyl)carbamate
CID 153289096
4-chloro-N-[1-[(1S,5R)-3-[(5-fluoro-3-nitro-2-pyridinyl)amino]-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 153288968
N-[1-[(1R,5S)-3-(2-amino-5-fluoroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]-4-chlorobenzamide;4-chloro-N-[1-[(1R,5S)-3-(5-fluoro-2-nitroanilino)-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
CID 157314028

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(NC(C(=O)NC)c3ccccc3)C[C@@H]12.CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(NC(C(=O)O)c3ccccc3)C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is LRPBEMNZPJBFLS-GRFDKWNKSA-N. The full InChI is InChI=1S/C25H30ClN3O2.C24H27ClN2O3/c1-3-21(29-24(30)16-9-11-17(26)12-10-16)22-19-13-18(14-20(19)22)28-23(25(31)27-2)15-7-5-4-6-8-15;1-2-20(27-23(28)15-8-10-16(25)11-9-15)21-18-12-17(13-19(18)21)26-22(24(29)30)14-6-4-3-5-7-14/h4-12,18-23,28H,3,13-14H2,1-2H3,(H,27,31)(H,29,30);3-11,17-22,26H,2,12-13H2,1H3,(H,27,28)(H,29,30)/t18?,19-,20+,21?,22?,23?;17?,18-,19+,20?,21?,22?.
What are the key properties of 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?
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 has a molecular weight of 866.93 g/mol, XLogP of 8.24, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159436078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).