(2R,4R)-4-hydroxy-N,N-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-2,6-diphenylheptanediamide

C38H40N2O5 — CID 70049020

IUPAC(2R,4R)-4-hydroxy-N,N-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-2,6-diphenylheptanediamide
SMILESC[C@](C[C@H](O)CC(C(N)=O)c1ccccc1)(C(=O)N([C@H]1c2ccccc2C[C@H]1O)[C@H]1c2ccccc2C[C@H]1O)c1ccccc1
InChIInChI=1S/C38H40N2O5/c1-38(27-16-6-3-7-17-27,23-28(41)22-31(36(39)44)24-12-4-2-5-13-24)37(45)40(34-29-18-10-8-14-25(29)20-32(34)42)35-30-19-11-9-15-26(30)21-33(35)43/h2-19,28,31-35,41-43H,20-23H2,1H3,(H2,39,44)/t28-,31?,32-,33-,34+,35+,38-/m1/s1
InChIKeyYILSRYUZCQKJIO-JKLVKOPHSA-N
MW604.75 g/mol
LogP4.50
Rot. Bonds10

About (2R,4R)-4-hydroxy-N,N-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-2,6-diphenylheptanediamide

(2R,4R)-4-hydroxy-N,N-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-2,6-diphenylheptanediamide (PubChem CID 70049020) has the molecular formula C38H40N2O5 and a molecular weight of 604.75 g/mol. Its IUPAC name is (2R,4R)-4-hydroxy-N,N-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-2,6-diphenylheptanediamide.

Molecular Properties

Compound Name(2R,4R)-4-hydroxy-N,N-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-2,6-diphenylheptanediamide
PubChem CID70049020
Molecular FormulaC38H40N2O5
Molecular Weight604.75 g/mol
Exact Mass604.29
IUPAC Name(2R,4R)-4-hydroxy-N,N-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-2,6-diphenylheptanediamide
SMILESC[C@](C[C@H](O)CC(C(N)=O)c1ccccc1)(C(=O)N([C@H]1c2ccccc2C[C@H]1O)[C@H]1c2ccccc2C[C@H]1O)c1ccccc1
InChIInChI=1S/C38H40N2O5/c1-38(27-16-6-3-7-17-27,23-28(41)22-31(36(39)44)24-12-4-2-5-13-24)37(45)40(34-29-18-10-8-14-25(29)20-32(34)42)35-30-19-11-9-15-26(30)21-33(35)43/h2-19,28,31-35,41-43H,20-23H2,1H3,(H2,39,44)/t28-,31?,32-,33-,34+,35+,38-/m1/s1
InChIKeyYILSRYUZCQKJIO-JKLVKOPHSA-N
XLogP4.50
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.75
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,4R)-4-hydroxy-N,N-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-2,6-diphenylheptanediamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 69299043
(2R)-2-phenylbutanamide
CID 139147476
1-(2-hydroxy-2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 57243420
(2R,4R)-2-methyl-2,4-diphenylpentanoic acid
CID 139765294
(2S)-2-hydroxy-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-phenylacetamide
CID 97237159
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-5-[4-(2-methoxyethoxy)phenyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70057389
tert-butyl N-[(2S,3S)-6-[(4-tert-butylphenyl)methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 54173964
(2S)-2-amino-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylpentanamide
CID 107222220
1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 57259590
N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-phenylpropanamide
CID 70273214
3-chloro-2-phenylpropanamide
CID 123321549
3-hydroxy-N-[(2S)-1-(methylamino)-2,3-dihydro-1H-inden-2-yl]-2-phenylpropanamide
CID 130292861

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-hydroxy-N,N-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-2,6-diphenylheptanediamide?
The IUPAC name of (2R,4R)-4-hydroxy-N,N-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-2,6-diphenylheptanediamide (CID 70049020) is (2R,4R)-4-hydroxy-N,N-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-2,6-diphenylheptanediamide.
What is the SMILES notation for (2R,4R)-4-hydroxy-N,N-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-2,6-diphenylheptanediamide?
The canonical SMILES for (2R,4R)-4-hydroxy-N,N-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-2,6-diphenylheptanediamide is C[C@](C[C@H](O)CC(C(N)=O)c1ccccc1)(C(=O)N([C@H]1c2ccccc2C[C@H]1O)[C@H]1c2ccccc2C[C@H]1O)c1ccccc1.
What is the InChIKey of (2R,4R)-4-hydroxy-N,N-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-2,6-diphenylheptanediamide?
The InChIKey is YILSRYUZCQKJIO-JKLVKOPHSA-N. The full InChI is InChI=1S/C38H40N2O5/c1-38(27-16-6-3-7-17-27,23-28(41)22-31(36(39)44)24-12-4-2-5-13-24)37(45)40(34-29-18-10-8-14-25(29)20-32(34)42)35-30-19-11-9-15-26(30)21-33(35)43/h2-19,28,31-35,41-43H,20-23H2,1H3,(H2,39,44)/t28-,31?,32-,33-,34+,35+,38-/m1/s1.
What are the key properties of (2R,4R)-4-hydroxy-N,N-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-2,6-diphenylheptanediamide?
(2R,4R)-4-hydroxy-N,N-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-2,6-diphenylheptanediamide has a molecular weight of 604.75 g/mol, XLogP of 4.50, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-hydroxy-N,N-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-2,6-diphenylheptanediamide is sourced from PubChem (CID 70049020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).