(2S)-N-(cyclohexylmethyl)-2-(dimethylamino)-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide

C33H47N3O2 — CID 67184110

IUPAC(2S)-N-(cyclohexylmethyl)-2-(dimethylamino)-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide
SMILESCN(C)[C@@H](Cc1ccccc1)C(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1
InChIInChI=1S/C33H47N3O2/c1-34(2)32(20-25-10-5-3-6-11-25)33(38)35(24-26-12-7-4-8-13-26)18-19-36-29-16-17-30(36)22-28(21-29)27-14-9-15-31(37)23-27/h3,5-6,9-11,14-15,23,26,28-30,32,37H,4,7-8,12-13,16-22,24H2,1-2H3/t28?,29-,30+,32-/m0/s1
InChIKeyAVRMWXNYFRZYKZ-XYMQRWIWSA-N
MW517.76 g/mol
LogP5.68
Rot. Bonds10

About (2S)-N-(cyclohexylmethyl)-2-(dimethylamino)-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide

(2S)-N-(cyclohexylmethyl)-2-(dimethylamino)-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide (PubChem CID 67184110) has the molecular formula C33H47N3O2 and a molecular weight of 517.76 g/mol. Its IUPAC name is (2S)-N-(cyclohexylmethyl)-2-(dimethylamino)-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(cyclohexylmethyl)-2-(dimethylamino)-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide
PubChem CID67184110
Molecular FormulaC33H47N3O2
Molecular Weight517.76 g/mol
Exact Mass517.37
IUPAC Name(2S)-N-(cyclohexylmethyl)-2-(dimethylamino)-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide
SMILESCN(C)[C@@H](Cc1ccccc1)C(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1
InChIInChI=1S/C33H47N3O2/c1-34(2)32(20-25-10-5-3-6-11-25)33(38)35(24-26-12-7-4-8-13-26)18-19-36-29-16-17-30(36)22-28(21-29)27-14-9-15-31(37)23-27/h3,5-6,9-11,14-15,23,26,28-30,32,37H,4,7-8,12-13,16-22,24H2,1-2H3/t28?,29-,30+,32-/m0/s1
InChIKeyAVRMWXNYFRZYKZ-XYMQRWIWSA-N
XLogP5.68
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(cyclohexylmethyl)-2-(dimethylamino)-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide with MolForge

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Related Compounds

Dmt-Pro-Mmp-Phe-NH2
CID 16737287
Cordyheptapeptide A
CID 11542476
Dmt-Pro-Phe-Phe-NH2
CID 10077295
Dmt-Pro-3,5Dmp-Phe-NH2
CID 16736676
Dmt-Pro-Dmp-Phe-NH2
CID 16736727
Dmt-Pro-Emp-Phe-NH2
CID 16736880
Dmt-Pro-Imp-Phe-NH2
CID 16737137
Dmt-Pro-Dmt-Phe-NH2
CID 44424810
N,N-Diethyl-4-[(3-hydroxy-phenyl)-(8-methyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-methyl]-benzamide
CID 11269707
Tyr-Pro-Dmt-Phe-NH2
CID 44424809
(2S)-1-[(2S)-2-amino-3-(2-ethyl-4-hydroxy-6-methylphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 11192816
H-Tyr(2-Me)-Pro-Phe-Phe-NH2
CID 11342278

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclohexylmethyl)-2-(dimethylamino)-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(cyclohexylmethyl)-2-(dimethylamino)-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide (CID 67184110) is (2S)-N-(cyclohexylmethyl)-2-(dimethylamino)-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(cyclohexylmethyl)-2-(dimethylamino)-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(cyclohexylmethyl)-2-(dimethylamino)-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide is CN(C)[C@@H](Cc1ccccc1)C(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1.
What is the InChIKey of (2S)-N-(cyclohexylmethyl)-2-(dimethylamino)-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide?
The InChIKey is AVRMWXNYFRZYKZ-XYMQRWIWSA-N. The full InChI is InChI=1S/C33H47N3O2/c1-34(2)32(20-25-10-5-3-6-11-25)33(38)35(24-26-12-7-4-8-13-26)18-19-36-29-16-17-30(36)22-28(21-29)27-14-9-15-31(37)23-27/h3,5-6,9-11,14-15,23,26,28-30,32,37H,4,7-8,12-13,16-22,24H2,1-2H3/t28?,29-,30+,32-/m0/s1.
What are the key properties of (2S)-N-(cyclohexylmethyl)-2-(dimethylamino)-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide?
(2S)-N-(cyclohexylmethyl)-2-(dimethylamino)-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide has a molecular weight of 517.76 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclohexylmethyl)-2-(dimethylamino)-N-[2-[(1S,5R)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 67184110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).