N-[[(3S)-4-(cyclohexylmethylsulfonylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C27H45N3O6S — CID 143248806

IUPACN-[[(3S)-4-(cyclohexylmethylsulfonylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNCC2NS(=O)(=O)CC2CCCCC2)C(C)C)ccc1OC
InChIInChI=1S/C27H45N3O6S/c1-20(2)30(27(31)22-11-12-25(35-4)26(15-22)36-14-8-13-34-3)18-23-16-28-17-24(23)29-37(32,33)19-21-9-6-5-7-10-21/h11-12,15,20-21,23-24,28-29H,5-10,13-14,16-19H2,1-4H3/t23-,24?/m0/s1
InChIKeyZOEHLOWNLSVVMD-UXMRNZNESA-N
MW539.74 g/mol
LogP3.05
Rot. Bonds14

About N-[[(3S)-4-(cyclohexylmethylsulfonylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[[(3S)-4-(cyclohexylmethylsulfonylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 143248806) has the molecular formula C27H45N3O6S and a molecular weight of 539.74 g/mol. Its IUPAC name is N-[[(3S)-4-(cyclohexylmethylsulfonylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3S)-4-(cyclohexylmethylsulfonylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID143248806
Molecular FormulaC27H45N3O6S
Molecular Weight539.74 g/mol
Exact Mass539.30
IUPAC NameN-[[(3S)-4-(cyclohexylmethylsulfonylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNCC2NS(=O)(=O)CC2CCCCC2)C(C)C)ccc1OC
InChIInChI=1S/C27H45N3O6S/c1-20(2)30(27(31)22-11-12-25(35-4)26(15-22)36-14-8-13-34-3)18-23-16-28-17-24(23)29-37(32,33)19-21-9-6-5-7-10-21/h11-12,15,20-21,23-24,28-29H,5-10,13-14,16-19H2,1-4H3/t23-,24?/m0/s1
InChIKeyZOEHLOWNLSVVMD-UXMRNZNESA-N
XLogP3.05
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.74
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[(3R,4R)-4-(cyclobutylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 59272068
N-[[(3S,4S)-4-[(3-chlorophenyl)methylsulfonylamino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 59272160
N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 11851632
N-[[(3S,4S)-4-[2-[cyclohexylmethyl(methyl)amino]-2-oxoethoxy]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 59272178
N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-cyclopropylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 68617250
N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 68616745
N-[[(3S,4S)-4-(benzylsulfonylmethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 59512250
N-[[4-[[cyclopropanecarbonyl(methyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 68616994
N-[[(3S,4S)-4-[[2-(benzylamino)-2-oxoethyl]amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 59272190
N-[[(3S,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 91539499
N-[[(3S,4R)-4-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 90744329
2-methylpropyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 59512286

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-4-(cyclohexylmethylsulfonylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3S)-4-(cyclohexylmethylsulfonylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 143248806) is N-[[(3S)-4-(cyclohexylmethylsulfonylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3S)-4-(cyclohexylmethylsulfonylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3S)-4-(cyclohexylmethylsulfonylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNCC2NS(=O)(=O)CC2CCCCC2)C(C)C)ccc1OC.
What is the InChIKey of N-[[(3S)-4-(cyclohexylmethylsulfonylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The InChIKey is ZOEHLOWNLSVVMD-UXMRNZNESA-N. The full InChI is InChI=1S/C27H45N3O6S/c1-20(2)30(27(31)22-11-12-25(35-4)26(15-22)36-14-8-13-34-3)18-23-16-28-17-24(23)29-37(32,33)19-21-9-6-5-7-10-21/h11-12,15,20-21,23-24,28-29H,5-10,13-14,16-19H2,1-4H3/t23-,24?/m0/s1.
What are the key properties of N-[[(3S)-4-(cyclohexylmethylsulfonylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
N-[[(3S)-4-(cyclohexylmethylsulfonylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 539.74 g/mol, XLogP of 3.05, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-4-(cyclohexylmethylsulfonylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 143248806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).