N-[[(3aS,4R,5S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]pentanamide

C36H69NO3Si2 — CID 90423933

IUPACN-[[(3aS,4R,5S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]pentanamide
SMILESCCCCC(=O)NC[C@@H]1[C@@H]([C@@]2(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2CO[Si](C)(C)C(C)(C)C)CC[C@]2(C)C=CC[C@@H]12
InChIInChI=1S/C36H69NO3Si2/c1-14-15-18-32(38)37-25-29-30-17-16-21-35(30,8)22-20-31(29)36(9)23-19-28(40-42(12,13)34(5,6)7)24-27(36)26-39-41(10,11)33(2,3)4/h16,21,27-31H,14-15,17-20,22-26H2,1-13H3,(H,37,38)/t27-,28+,29+,30+,31+,35+,36+/m1/s1
InChIKeyVVUHTWNSTVOGQF-XFKJEKRFSA-N
MW620.12 g/mol
LogP10.12
Rot. Bonds11

About N-[[(3aS,4R,5S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]pentanamide

N-[[(3aS,4R,5S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]pentanamide (PubChem CID 90423933) has the molecular formula C36H69NO3Si2 and a molecular weight of 620.12 g/mol. Its IUPAC name is N-[[(3aS,4R,5S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]pentanamide.

Molecular Properties

Compound NameN-[[(3aS,4R,5S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]pentanamide
PubChem CID90423933
Molecular FormulaC36H69NO3Si2
Molecular Weight620.12 g/mol
Exact Mass619.48
IUPAC NameN-[[(3aS,4R,5S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]pentanamide
SMILESCCCCC(=O)NC[C@@H]1[C@@H]([C@@]2(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2CO[Si](C)(C)C(C)(C)C)CC[C@]2(C)C=CC[C@@H]12
InChIInChI=1S/C36H69NO3Si2/c1-14-15-18-32(38)37-25-29-30-17-16-21-35(30,8)22-20-31(29)36(9)23-19-28(40-42(12,13)34(5,6)7)24-27(36)26-39-41(10,11)33(2,3)4/h16,21,27-31H,14-15,17-20,22-26H2,1-13H3,(H,37,38)/t27-,28+,29+,30+,31+,35+,36+/m1/s1
InChIKeyVVUHTWNSTVOGQF-XFKJEKRFSA-N
XLogP10.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.12
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4R,5S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]pentanamide?
The IUPAC name of N-[[(3aS,4R,5S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]pentanamide (CID 90423933) is N-[[(3aS,4R,5S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]pentanamide.
What is the SMILES notation for N-[[(3aS,4R,5S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]pentanamide?
The canonical SMILES for N-[[(3aS,4R,5S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]pentanamide is CCCCC(=O)NC[C@@H]1[C@@H]([C@@]2(C)CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2CO[Si](C)(C)C(C)(C)C)CC[C@]2(C)C=CC[C@@H]12.
What is the InChIKey of N-[[(3aS,4R,5S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]pentanamide?
The InChIKey is VVUHTWNSTVOGQF-XFKJEKRFSA-N. The full InChI is InChI=1S/C36H69NO3Si2/c1-14-15-18-32(38)37-25-29-30-17-16-21-35(30,8)22-20-31(29)36(9)23-19-28(40-42(12,13)34(5,6)7)24-27(36)26-39-41(10,11)33(2,3)4/h16,21,27-31H,14-15,17-20,22-26H2,1-13H3,(H,37,38)/t27-,28+,29+,30+,31+,35+,36+/m1/s1.
What are the key properties of N-[[(3aS,4R,5S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]pentanamide?
N-[[(3aS,4R,5S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]pentanamide has a molecular weight of 620.12 g/mol, XLogP of 10.12, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4R,5S,7aR)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]methyl]pentanamide is sourced from PubChem (CID 90423933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).