2-[4-[2-[[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-(2-hydroxyethyl)carbamoyl]phenyl]-3-hydroxybutyl]-N-tert-butyl-N-(2-hydroxyethyl)benzamide

C35H50N2O5 — CID 23644807

IUPAC2-[4-[2-[[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-(2-hydroxyethyl)carbamoyl]phenyl]-3-hydroxybutyl]-N-tert-butyl-N-(2-hydroxyethyl)benzamide
SMILESCC(C)(C)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)[C@@]12CCCC[C@@H]1CCC2
InChIInChI=1S/C35H50N2O5/c1-34(2,3)36(21-23-38)32(41)30-15-6-4-11-26(30)17-18-29(40)25-27-12-5-7-16-31(27)33(42)37(22-24-39)35-19-9-8-13-28(35)14-10-20-35/h4-7,11-12,15-16,28-29,38-40H,8-10,13-14,17-25H2,1-3H3/t28-,29?,35-/m1/s1
InChIKeyMQGFJXIGONAWLT-VOICXWKBSA-N
MW578.79 g/mol
LogP5.00
Rot. Bonds12

About 2-[4-[2-[[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-(2-hydroxyethyl)carbamoyl]phenyl]-3-hydroxybutyl]-N-tert-butyl-N-(2-hydroxyethyl)benzamide

2-[4-[2-[[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-(2-hydroxyethyl)carbamoyl]phenyl]-3-hydroxybutyl]-N-tert-butyl-N-(2-hydroxyethyl)benzamide (PubChem CID 23644807) has the molecular formula C35H50N2O5 and a molecular weight of 578.79 g/mol. Its IUPAC name is 2-[4-[2-[[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-(2-hydroxyethyl)carbamoyl]phenyl]-3-hydroxybutyl]-N-tert-butyl-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name2-[4-[2-[[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-(2-hydroxyethyl)carbamoyl]phenyl]-3-hydroxybutyl]-N-tert-butyl-N-(2-hydroxyethyl)benzamide
PubChem CID23644807
Molecular FormulaC35H50N2O5
Molecular Weight578.79 g/mol
Exact Mass578.37
IUPAC Name2-[4-[2-[[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-(2-hydroxyethyl)carbamoyl]phenyl]-3-hydroxybutyl]-N-tert-butyl-N-(2-hydroxyethyl)benzamide
SMILESCC(C)(C)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)[C@@]12CCCC[C@@H]1CCC2
InChIInChI=1S/C35H50N2O5/c1-34(2,3)36(21-23-38)32(41)30-15-6-4-11-26(30)17-18-29(40)25-27-12-5-7-16-31(27)33(42)37(22-24-39)35-19-9-8-13-28(35)14-10-20-35/h4-7,11-12,15-16,28-29,38-40H,8-10,13-14,17-25H2,1-3H3/t28-,29?,35-/m1/s1
InChIKeyMQGFJXIGONAWLT-VOICXWKBSA-N
XLogP5.00
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-(2-hydroxyethyl)carbamoyl]phenyl]-3-hydroxybutyl]-N-tert-butyl-N-(2-hydroxyethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-(2-hydroxyethyl)carbamoyl]phenyl]-3-hydroxybutyl]-N-tert-butyl-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 2-[4-[2-[[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-(2-hydroxyethyl)carbamoyl]phenyl]-3-hydroxybutyl]-N-tert-butyl-N-(2-hydroxyethyl)benzamide (CID 23644807) is 2-[4-[2-[[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-(2-hydroxyethyl)carbamoyl]phenyl]-3-hydroxybutyl]-N-tert-butyl-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 2-[4-[2-[[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-(2-hydroxyethyl)carbamoyl]phenyl]-3-hydroxybutyl]-N-tert-butyl-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 2-[4-[2-[[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-(2-hydroxyethyl)carbamoyl]phenyl]-3-hydroxybutyl]-N-tert-butyl-N-(2-hydroxyethyl)benzamide is CC(C)(C)N(CCO)C(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)N(CCO)[C@@]12CCCC[C@@H]1CCC2.
What is the InChIKey of 2-[4-[2-[[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-(2-hydroxyethyl)carbamoyl]phenyl]-3-hydroxybutyl]-N-tert-butyl-N-(2-hydroxyethyl)benzamide?
The InChIKey is MQGFJXIGONAWLT-VOICXWKBSA-N. The full InChI is InChI=1S/C35H50N2O5/c1-34(2,3)36(21-23-38)32(41)30-15-6-4-11-26(30)17-18-29(40)25-27-12-5-7-16-31(27)33(42)37(22-24-39)35-19-9-8-13-28(35)14-10-20-35/h4-7,11-12,15-16,28-29,38-40H,8-10,13-14,17-25H2,1-3H3/t28-,29?,35-/m1/s1.
What are the key properties of 2-[4-[2-[[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-(2-hydroxyethyl)carbamoyl]phenyl]-3-hydroxybutyl]-N-tert-butyl-N-(2-hydroxyethyl)benzamide?
2-[4-[2-[[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-(2-hydroxyethyl)carbamoyl]phenyl]-3-hydroxybutyl]-N-tert-butyl-N-(2-hydroxyethyl)benzamide has a molecular weight of 578.79 g/mol, XLogP of 5.00, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-(2-hydroxyethyl)carbamoyl]phenyl]-3-hydroxybutyl]-N-tert-butyl-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 23644807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).