2-benzyl-5-[[4-(cyclopropylmethylamino)phenyl]sulfinylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide

C31H37N3O4S — CID 123691624

IUPAC2-benzyl-5-[[4-(cyclopropylmethylamino)phenyl]sulfinylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide
SMILESO=C(NC1c2ccccc2CC1O)C(Cc1ccccc1)CC(O)CNS(=O)c1ccc(NCC2CC2)cc1
InChIInChI=1S/C31H37N3O4S/c35-26(20-33-39(38)27-14-12-25(13-15-27)32-19-22-10-11-22)17-24(16-21-6-2-1-3-7-21)31(37)34-30-28-9-5-4-8-23(28)18-29(30)36/h1-9,12-15,22,24,26,29-30,32-33,35-36H,10-11,16-20H2,(H,34,37)
InChIKeyNLSMQQQBJGHDGL-UHFFFAOYSA-N
MW547.72 g/mol
LogP3.51
Rot. Bonds13

About 2-benzyl-5-[[4-(cyclopropylmethylamino)phenyl]sulfinylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide

2-benzyl-5-[[4-(cyclopropylmethylamino)phenyl]sulfinylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide (PubChem CID 123691624) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is 2-benzyl-5-[[4-(cyclopropylmethylamino)phenyl]sulfinylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide.

Molecular Properties

Compound Name2-benzyl-5-[[4-(cyclopropylmethylamino)phenyl]sulfinylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide
PubChem CID123691624
Molecular FormulaC31H37N3O4S
Molecular Weight547.72 g/mol
Exact Mass547.25
IUPAC Name2-benzyl-5-[[4-(cyclopropylmethylamino)phenyl]sulfinylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide
SMILESO=C(NC1c2ccccc2CC1O)C(Cc1ccccc1)CC(O)CNS(=O)c1ccc(NCC2CC2)cc1
InChIInChI=1S/C31H37N3O4S/c35-26(20-33-39(38)27-14-12-25(13-15-27)32-19-22-10-11-22)17-24(16-21-6-2-1-3-7-21)31(37)34-30-28-9-5-4-8-23(28)18-29(30)36/h1-9,12-15,22,24,26,29-30,32-33,35-36H,10-11,16-20H2,(H,34,37)
InChIKeyNLSMQQQBJGHDGL-UHFFFAOYSA-N
XLogP3.51
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.72
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
CID 59923169
(2R,4S)-5-amino-2-benzyl-4-hydroxy-N-[(1S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 144626125
N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]cycloheptanecarboxamide
CID 90153982
(2R,4R)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-phenylphenyl)pentanamide
CID 10278160
2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
CID 123968423
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
N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-ethenylbenzamide
CID 90154704
(2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide
CID 5480793
2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pentanamide
CID 123549419
tert-butyl (3R,4S,6S)-3-benzyl-4-hydroxy-7-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-[(4-hydroxyphenyl)methyl]-7-oxoheptanoate
CID 67770599
(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
(2E,3Z)-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-ethylidenehexa-3,5-dienamide
CID 90154013

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[[4-(cyclopropylmethylamino)phenyl]sulfinylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide?
The IUPAC name of 2-benzyl-5-[[4-(cyclopropylmethylamino)phenyl]sulfinylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide (CID 123691624) is 2-benzyl-5-[[4-(cyclopropylmethylamino)phenyl]sulfinylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide.
What is the SMILES notation for 2-benzyl-5-[[4-(cyclopropylmethylamino)phenyl]sulfinylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide?
The canonical SMILES for 2-benzyl-5-[[4-(cyclopropylmethylamino)phenyl]sulfinylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide is O=C(NC1c2ccccc2CC1O)C(Cc1ccccc1)CC(O)CNS(=O)c1ccc(NCC2CC2)cc1.
What is the InChIKey of 2-benzyl-5-[[4-(cyclopropylmethylamino)phenyl]sulfinylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide?
The InChIKey is NLSMQQQBJGHDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4S/c35-26(20-33-39(38)27-14-12-25(13-15-27)32-19-22-10-11-22)17-24(16-21-6-2-1-3-7-21)31(37)34-30-28-9-5-4-8-23(28)18-29(30)36/h1-9,12-15,22,24,26,29-30,32-33,35-36H,10-11,16-20H2,(H,34,37).
What are the key properties of 2-benzyl-5-[[4-(cyclopropylmethylamino)phenyl]sulfinylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide?
2-benzyl-5-[[4-(cyclopropylmethylamino)phenyl]sulfinylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide has a molecular weight of 547.72 g/mol, XLogP of 3.51, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[[4-(cyclopropylmethylamino)phenyl]sulfinylamino]-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide is sourced from PubChem (CID 123691624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).