N-[[(1R,5R)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl]methyl]-2-hydroxy-2-[3-[(4-methoxyphenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide

C34H41N3O5S — CID 10393865

IUPACN-[[(1R,5R)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl]methyl]-2-hydroxy-2-[3-[(4-methoxyphenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide
SMILESCOc1ccc(S(=O)(=O)NC2CCC(C(O)(C(=O)NCC3[C@H]4C[C@H]3CN(Cc3ccccc3)C4)c3ccccc3)C2)cc1
InChIInChI=1S/C34H41N3O5S/c1-42-30-14-16-31(17-15-30)43(40,41)36-29-13-12-28(19-29)34(39,27-10-6-3-7-11-27)33(38)35-20-32-25-18-26(32)23-37(22-25)21-24-8-4-2-5-9-24/h2-11,14-17,25-26,28-29,32,36,39H,12-13,18-23H2,1H3,(H,35,38)/t25-,26-,28?,29?,34?/m0/s1
InChIKeyOQENNRPXWCPMQB-VJNKRHCLSA-N
MW603.79 g/mol
LogP3.91
Rot. Bonds11

About N-[[(1R,5R)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl]methyl]-2-hydroxy-2-[3-[(4-methoxyphenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide

N-[[(1R,5R)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl]methyl]-2-hydroxy-2-[3-[(4-methoxyphenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide (PubChem CID 10393865) has the molecular formula C34H41N3O5S and a molecular weight of 603.79 g/mol. Its IUPAC name is N-[[(1R,5R)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl]methyl]-2-hydroxy-2-[3-[(4-methoxyphenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[(1R,5R)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl]methyl]-2-hydroxy-2-[3-[(4-methoxyphenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide
PubChem CID10393865
Molecular FormulaC34H41N3O5S
Molecular Weight603.79 g/mol
Exact Mass603.28
IUPAC NameN-[[(1R,5R)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl]methyl]-2-hydroxy-2-[3-[(4-methoxyphenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide
SMILESCOc1ccc(S(=O)(=O)NC2CCC(C(O)(C(=O)NCC3[C@H]4C[C@H]3CN(Cc3ccccc3)C4)c3ccccc3)C2)cc1
InChIInChI=1S/C34H41N3O5S/c1-42-30-14-16-31(17-15-30)43(40,41)36-29-13-12-28(19-29)34(39,27-10-6-3-7-11-27)33(38)35-20-32-25-18-26(32)23-37(22-25)21-24-8-4-2-5-9-24/h2-11,14-17,25-26,28-29,32,36,39H,12-13,18-23H2,1H3,(H,35,38)/t25-,26-,28?,29?,34?/m0/s1
InChIKeyOQENNRPXWCPMQB-VJNKRHCLSA-N
XLogP3.91
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.79
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[(1R,5R)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl]methyl]-2-hydroxy-2-[3-[(4-methoxyphenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide with MolForge

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Related Compounds

2-cyclohexyl-2-hydroxy-N-[[3-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylacetamide
CID 11201313
N-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)methyl]-2-hydroxy-2-phenylhex-4-enamide
CID 69470448
N-[[(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-cyclopentyl-2-hydroxy-2-(3-methylphenyl)acetamide
CID 69313493
N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide
CID 11324550
(2R)-2-hydroxy-N-[1-(4-methylpent-3-enyl)piperidin-4-yl]-2-[(1S,3S)-3-[(4-nitrophenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide
CID 10008480
4-[(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60808728
3-(2-methylimidazol-1-yl)propyl (2R)-2-[(1S)-3-(benzenesulfonamido)cyclopentyl]-2-hydroxy-2-phenylacetate
CID 67537484
N-[(3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 25040869
N-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 25046055
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11582875
N-[[(5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-3-methyl-2-phenylbutanamide
CID 69437634
N-[(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide
CID 68905775

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5R)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl]methyl]-2-hydroxy-2-[3-[(4-methoxyphenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide?
The IUPAC name of N-[[(1R,5R)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl]methyl]-2-hydroxy-2-[3-[(4-methoxyphenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide (CID 10393865) is N-[[(1R,5R)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl]methyl]-2-hydroxy-2-[3-[(4-methoxyphenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide.
What is the SMILES notation for N-[[(1R,5R)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl]methyl]-2-hydroxy-2-[3-[(4-methoxyphenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide?
The canonical SMILES for N-[[(1R,5R)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl]methyl]-2-hydroxy-2-[3-[(4-methoxyphenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide is COc1ccc(S(=O)(=O)NC2CCC(C(O)(C(=O)NCC3[C@H]4C[C@H]3CN(Cc3ccccc3)C4)c3ccccc3)C2)cc1.
What is the InChIKey of N-[[(1R,5R)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl]methyl]-2-hydroxy-2-[3-[(4-methoxyphenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide?
The InChIKey is OQENNRPXWCPMQB-VJNKRHCLSA-N. The full InChI is InChI=1S/C34H41N3O5S/c1-42-30-14-16-31(17-15-30)43(40,41)36-29-13-12-28(19-29)34(39,27-10-6-3-7-11-27)33(38)35-20-32-25-18-26(32)23-37(22-25)21-24-8-4-2-5-9-24/h2-11,14-17,25-26,28-29,32,36,39H,12-13,18-23H2,1H3,(H,35,38)/t25-,26-,28?,29?,34?/m0/s1.
What are the key properties of N-[[(1R,5R)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl]methyl]-2-hydroxy-2-[3-[(4-methoxyphenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide?
N-[[(1R,5R)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl]methyl]-2-hydroxy-2-[3-[(4-methoxyphenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide has a molecular weight of 603.79 g/mol, XLogP of 3.91, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5R)-3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl]methyl]-2-hydroxy-2-[3-[(4-methoxyphenyl)sulfonylamino]cyclopentyl]-2-phenylacetamide is sourced from PubChem (CID 10393865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).