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

C28H40N2O6S — CID 59512250

IUPACN-[[(3S,4S)-4-(benzylsulfonylmethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CS(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC
InChIInChI=1S/C28H40N2O6S/c1-21(2)30(28(31)23-11-12-26(35-4)27(15-23)36-14-8-13-34-3)18-24-16-29-17-25(24)20-37(32,33)19-22-9-6-5-7-10-22/h5-7,9-12,15,21,24-25,29H,8,13-14,16-20H2,1-4H3/t24-,25-/m0/s1
InChIKeyQTBGVJLWHJXKHX-DQEYMECFSA-N
MW532.70 g/mol
LogP3.41
Rot. Bonds14

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

N-[[(3S,4S)-4-(benzylsulfonylmethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 59512250) has the molecular formula C28H40N2O6S and a molecular weight of 532.70 g/mol. Its IUPAC name is N-[[(3S,4S)-4-(benzylsulfonylmethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-4-(benzylsulfonylmethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID59512250
Molecular FormulaC28H40N2O6S
Molecular Weight532.70 g/mol
Exact Mass532.26
IUPAC NameN-[[(3S,4S)-4-(benzylsulfonylmethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CS(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC
InChIInChI=1S/C28H40N2O6S/c1-21(2)30(28(31)23-11-12-26(35-4)27(15-23)36-14-8-13-34-3)18-24-16-29-17-25(24)20-37(32,33)19-22-9-6-5-7-10-22/h5-7,9-12,15,21,24-25,29H,8,13-14,16-20H2,1-4H3/t24-,25-/m0/s1
InChIKeyQTBGVJLWHJXKHX-DQEYMECFSA-N
XLogP3.41
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3S,4R)-4-benzylpyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 91539499
4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[(2-phenylacetyl)-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 90933749
N-[[(3S,4S)-4-[benzylsulfonyl(methyl)amino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 59272020
4-methoxy-3-(3-methoxypropoxy)-N-[[(3S)-4-phenylmethoxypyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 59272015
N-[[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 11851632
[(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzylcarbamate
CID 91330594
4-methoxy-3-(3-methoxypropoxy)-N-[[(3S,4R)-4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 91137315
[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl N-benzyl-N-ethylcarbamate
CID 59512384
benzyl 2-cyclopropyl-4-[(3S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]butanoate
CID 163755947
[(3S,4R)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-benzylcarbamate
CID 90713107
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-[[4-[[cyclopropanecarbonyl(methyl)amino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 68616994

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-(benzylsulfonylmethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3S,4S)-4-(benzylsulfonylmethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 59512250) is N-[[(3S,4S)-4-(benzylsulfonylmethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3S,4S)-4-(benzylsulfonylmethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3S,4S)-4-(benzylsulfonylmethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CS(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC.
What is the InChIKey of N-[[(3S,4S)-4-(benzylsulfonylmethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The InChIKey is QTBGVJLWHJXKHX-DQEYMECFSA-N. The full InChI is InChI=1S/C28H40N2O6S/c1-21(2)30(28(31)23-11-12-26(35-4)27(15-23)36-14-8-13-34-3)18-24-16-29-17-25(24)20-37(32,33)19-22-9-6-5-7-10-22/h5-7,9-12,15,21,24-25,29H,8,13-14,16-20H2,1-4H3/t24-,25-/m0/s1.
What are the key properties of N-[[(3S,4S)-4-(benzylsulfonylmethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
N-[[(3S,4S)-4-(benzylsulfonylmethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 532.70 g/mol, XLogP of 3.41, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-(benzylsulfonylmethyl)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 59512250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).