1-N-[2-hydroxy-2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C38H44N4O7S — CID 44557068

IUPAC1-N-[2-hydroxy-2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)NCC(O)(CN[C@H]2c3ccccc3C[C@H]2O)COCc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C38H44N4O7S/c1-26(28-14-8-5-9-15-28)41-37(45)31-18-30(19-32(20-31)42(2)50(3,47)48)36(44)40-24-38(46,25-49-22-27-12-6-4-7-13-27)23-39-35-33-17-11-10-16-29(33)21-34(35)43/h4-20,26,34-35,39,43,46H,21-25H2,1-3H3,(H,40,44)(H,41,45)/t26-,34-,35+,38?/m1/s1
InChIKeyDVDSUXZMLGEEGM-HAXONWIRSA-N
MW700.86 g/mol
LogP3.50
Rot. Bonds15

About 1-N-[2-hydroxy-2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

1-N-[2-hydroxy-2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 44557068) has the molecular formula C38H44N4O7S and a molecular weight of 700.86 g/mol. Its IUPAC name is 1-N-[2-hydroxy-2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-hydroxy-2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
PubChem CID44557068
Molecular FormulaC38H44N4O7S
Molecular Weight700.86 g/mol
Exact Mass700.29
IUPAC Name1-N-[2-hydroxy-2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)NCC(O)(CN[C@H]2c3ccccc3C[C@H]2O)COCc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIInChI=1S/C38H44N4O7S/c1-26(28-14-8-5-9-15-28)41-37(45)31-18-30(19-32(20-31)42(2)50(3,47)48)36(44)40-24-38(46,25-49-22-27-12-6-4-7-13-27)23-39-35-33-17-11-10-16-29(33)21-34(35)43/h4-20,26,34-35,39,43,46H,21-25H2,1-3H3,(H,40,44)(H,41,45)/t26-,34-,35+,38?/m1/s1
InChIKeyDVDSUXZMLGEEGM-HAXONWIRSA-N
XLogP3.50
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.86
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-N-[2-hydroxy-2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 44557198
3-N-[1-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 75152899
3-[(2-amino-2-benzyl-3-phenylpropoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11490373
3-N-[(1R,2S)-1-hydroxy-3-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)propan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 46206496
3-[(2-amino-2-benzylbutoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11203538
3-[(2-amino-2-benzylpentoxy)methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 58856341
3-[[(2R)-2-amino-3-phenylpropoxy]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 46881613
3-N-[(2R)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylmethoxypropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59298002
5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]-1-N-[2-[(2R)-piperidin-2-yl]ethyl]benzene-1,3-dicarboxamide
CID 142896247
(2S)-2-[[(2S)-2-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-3-phenylpropyl]amino]propanoic acid
CID 59361290
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569833
(2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
CID 11466674

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-hydroxy-2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[2-hydroxy-2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 44557068) is 1-N-[2-hydroxy-2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[2-hydroxy-2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[2-hydroxy-2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is C[C@@H](NC(=O)c1cc(C(=O)NCC(O)(CN[C@H]2c3ccccc3C[C@H]2O)COCc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1.
What is the InChIKey of 1-N-[2-hydroxy-2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The InChIKey is DVDSUXZMLGEEGM-HAXONWIRSA-N. The full InChI is InChI=1S/C38H44N4O7S/c1-26(28-14-8-5-9-15-28)41-37(45)31-18-30(19-32(20-31)42(2)50(3,47)48)36(44)40-24-38(46,25-49-22-27-12-6-4-7-13-27)23-39-35-33-17-11-10-16-29(33)21-34(35)43/h4-20,26,34-35,39,43,46H,21-25H2,1-3H3,(H,40,44)(H,41,45)/t26-,34-,35+,38?/m1/s1.
What are the key properties of 1-N-[2-hydroxy-2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
1-N-[2-hydroxy-2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 700.86 g/mol, XLogP of 3.50, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-hydroxy-2-[[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 44557068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).