(3R,5S,6S)-6-benzyl-N'-cyclopropyl-5-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4-hydroxyphenyl)methyl]nonanediamide

C35H42N2O5 — CID 67770482

IUPAC(3R,5S,6S)-6-benzyl-N'-cyclopropyl-5-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4-hydroxyphenyl)methyl]nonanediamide
SMILESO=C(CC[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](CC(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(O)cc1)NC1CC1
InChIInChI=1S/C35H42N2O5/c38-29-15-10-24(11-16-29)18-25(21-34(42)37-35-30-9-5-4-8-26(30)22-32(35)40)20-31(39)27(19-23-6-2-1-3-7-23)12-17-33(41)36-28-13-14-28/h1-11,15-16,25,27-28,31-32,35,38-40H,12-14,17-22H2,(H,36,41)(H,37,42)/t25-,27+,31+,32-,35+/m1/s1
InChIKeyLJMMUTIENOLUPO-HBWBRTLKSA-N
MW570.73 g/mol
LogP4.38
Rot. Bonds14

About (3R,5S,6S)-6-benzyl-N'-cyclopropyl-5-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4-hydroxyphenyl)methyl]nonanediamide

(3R,5S,6S)-6-benzyl-N'-cyclopropyl-5-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4-hydroxyphenyl)methyl]nonanediamide (PubChem CID 67770482) has the molecular formula C35H42N2O5 and a molecular weight of 570.73 g/mol. Its IUPAC name is (3R,5S,6S)-6-benzyl-N'-cyclopropyl-5-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4-hydroxyphenyl)methyl]nonanediamide.

Molecular Properties

Compound Name(3R,5S,6S)-6-benzyl-N'-cyclopropyl-5-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4-hydroxyphenyl)methyl]nonanediamide
PubChem CID67770482
Molecular FormulaC35H42N2O5
Molecular Weight570.73 g/mol
Exact Mass570.31
IUPAC Name(3R,5S,6S)-6-benzyl-N'-cyclopropyl-5-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4-hydroxyphenyl)methyl]nonanediamide
SMILESO=C(CC[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](CC(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(O)cc1)NC1CC1
InChIInChI=1S/C35H42N2O5/c38-29-15-10-24(11-16-29)18-25(21-34(42)37-35-30-9-5-4-8-26(30)22-32(35)40)20-31(39)27(19-23-6-2-1-3-7-23)12-17-33(41)36-28-13-14-28/h1-11,15-16,25,27-28,31-32,35,38-40H,12-14,17-22H2,(H,36,41)(H,37,42)/t25-,27+,31+,32-,35+/m1/s1
InChIKeyLJMMUTIENOLUPO-HBWBRTLKSA-N
XLogP4.38
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.73
LogP ≤ 54.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (3R,5S,6S)-6-benzyl-N'-cyclopropyl-5-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4-hydroxyphenyl)methyl]nonanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-phenylpropanamide
CID 10858934
4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid
CID 23881282
1-cyclopropyl-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 47374066
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
CID 59923169
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[(2-phenylacetyl)amino]propanamide
CID 111658786
5-amino-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylpentanamide
CID 107221816
(2R,4S)-5-amino-2-benzyl-4-hydroxy-N-[(1S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 144626125
(2R,3S,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(2-phenylethyl)hexanediamide
CID 5327434
5-hydroxy-N-(4-hydroxycyclohexyl)-6-phenylhexanamide
CID 155634822
4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide
CID 107216794
[(2S,3R)-3-hydroxy-4-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 70145391

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S)-6-benzyl-N'-cyclopropyl-5-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4-hydroxyphenyl)methyl]nonanediamide?
The IUPAC name of (3R,5S,6S)-6-benzyl-N'-cyclopropyl-5-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4-hydroxyphenyl)methyl]nonanediamide (CID 67770482) is (3R,5S,6S)-6-benzyl-N'-cyclopropyl-5-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4-hydroxyphenyl)methyl]nonanediamide.
What is the SMILES notation for (3R,5S,6S)-6-benzyl-N'-cyclopropyl-5-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4-hydroxyphenyl)methyl]nonanediamide?
The canonical SMILES for (3R,5S,6S)-6-benzyl-N'-cyclopropyl-5-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4-hydroxyphenyl)methyl]nonanediamide is O=C(CC[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](CC(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(O)cc1)NC1CC1.
What is the InChIKey of (3R,5S,6S)-6-benzyl-N'-cyclopropyl-5-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4-hydroxyphenyl)methyl]nonanediamide?
The InChIKey is LJMMUTIENOLUPO-HBWBRTLKSA-N. The full InChI is InChI=1S/C35H42N2O5/c38-29-15-10-24(11-16-29)18-25(21-34(42)37-35-30-9-5-4-8-26(30)22-32(35)40)20-31(39)27(19-23-6-2-1-3-7-23)12-17-33(41)36-28-13-14-28/h1-11,15-16,25,27-28,31-32,35,38-40H,12-14,17-22H2,(H,36,41)(H,37,42)/t25-,27+,31+,32-,35+/m1/s1.
What are the key properties of (3R,5S,6S)-6-benzyl-N'-cyclopropyl-5-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4-hydroxyphenyl)methyl]nonanediamide?
(3R,5S,6S)-6-benzyl-N'-cyclopropyl-5-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4-hydroxyphenyl)methyl]nonanediamide has a molecular weight of 570.73 g/mol, XLogP of 4.38, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-6-benzyl-N'-cyclopropyl-5-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4-hydroxyphenyl)methyl]nonanediamide is sourced from PubChem (CID 67770482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).