(2R,4S)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide

C31H36N2O7S — CID 118334927

IUPAC(2R,4S)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide
SMILESCO[C@H](CNS(=O)(=O)c1ccc2c(c1)OCCO2)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1OC
InChIInChI=1S/C31H36N2O7S/c1-37-24(20-32-41(35,36)25-12-13-27-28(19-25)40-15-14-39-27)17-23(16-21-8-4-3-5-9-21)31(34)33-30-26-11-7-6-10-22(26)18-29(30)38-2/h3-13,19,23-24,29-30,32H,14-18,20H2,1-2H3,(H,33,34)/t23-,24+,29-,30+/m1/s1
InChIKeyHXKBAJWCYJDSBA-SMVSGJMUSA-N
MW580.70 g/mol
LogP3.43
Rot. Bonds12

About (2R,4S)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide

(2R,4S)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide (PubChem CID 118334927) has the molecular formula C31H36N2O7S and a molecular weight of 580.70 g/mol. Its IUPAC name is (2R,4S)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide.

Molecular Properties

Compound Name(2R,4S)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide
PubChem CID118334927
Molecular FormulaC31H36N2O7S
Molecular Weight580.70 g/mol
Exact Mass580.22
IUPAC Name(2R,4S)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide
SMILESCO[C@H](CNS(=O)(=O)c1ccc2c(c1)OCCO2)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1OC
InChIInChI=1S/C31H36N2O7S/c1-37-24(20-32-41(35,36)25-12-13-27-28(19-25)40-15-14-39-27)17-23(16-21-8-4-3-5-9-21)31(34)33-30-26-11-7-6-10-22(26)18-29(30)38-2/h3-13,19,23-24,29-30,32H,14-18,20H2,1-2H3,(H,33,34)/t23-,24+,29-,30+/m1/s1
InChIKeyHXKBAJWCYJDSBA-SMVSGJMUSA-N
XLogP3.43
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.70
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,4S)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide with MolForge

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Related Compounds

(2R)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methoxypentanamide
CID 90154014
(2R,4S)-5-[(4-acetylphenyl)sulfonylamino]-2-benzyl-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 118334929
(2R)-5-(1,3-benzodioxol-5-ylsulfonylamino)-2-benzyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-oxopentanamide
CID 144626162
5-(1,3-benzodioxol-5-ylsulfonylamino)-2-ethyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide
CID 123830922
(2R,4S)-2-benzyl-5-(2,3-dihydro-1H-inden-5-ylsulfonylamino)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 118334911
2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pentanamide
CID 123549419
2-benzyl-5-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxy-N-[(2-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]pentanamide
CID 123272416
4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid
CID 118334835
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-2-methoxypropanoic acid
CID 104936736
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
CID 59923169
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-phenylpropanoate
CID 3312735
N-[2-methoxy-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 90598894

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The IUPAC name of (2R,4S)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide (CID 118334927) is (2R,4S)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide.
What is the SMILES notation for (2R,4S)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The canonical SMILES for (2R,4S)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide is CO[C@H](CNS(=O)(=O)c1ccc2c(c1)OCCO2)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1OC.
What is the InChIKey of (2R,4S)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The InChIKey is HXKBAJWCYJDSBA-SMVSGJMUSA-N. The full InChI is InChI=1S/C31H36N2O7S/c1-37-24(20-32-41(35,36)25-12-13-27-28(19-25)40-15-14-39-27)17-23(16-21-8-4-3-5-9-21)31(34)33-30-26-11-7-6-10-22(26)18-29(30)38-2/h3-13,19,23-24,29-30,32H,14-18,20H2,1-2H3,(H,33,34)/t23-,24+,29-,30+/m1/s1.
What are the key properties of (2R,4S)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
(2R,4S)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide has a molecular weight of 580.70 g/mol, XLogP of 3.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methoxy-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]pentanamide is sourced from PubChem (CID 118334927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).