N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a-[[(4-phenylmethoxybenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenylmethoxybenzamide

C44H44N2O8 — CID 129207146

IUPACN-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a-[[(4-phenylmethoxybenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenylmethoxybenzamide
SMILESCC1(C)O[C@@H]2[C@@H](CNC(=O)c3ccc(OCc4ccccc4)cc3)O[C@@H](OCc3ccccc3)[C@]2(CNC(=O)c2ccc(OCc3ccccc3)cc2)O1
InChIInChI=1S/C44H44N2O8/c1-43(2)53-39-38(26-45-40(47)34-18-22-36(23-19-34)49-27-31-12-6-3-7-13-31)52-42(51-29-33-16-10-5-11-17-33)44(39,54-43)30-46-41(48)35-20-24-37(25-21-35)50-28-32-14-8-4-9-15-32/h3-25,38-39,42H,26-30H2,1-2H3,(H,45,47)(H,46,48)/t38-,39-,42-,44-/m1/s1
InChIKeyRONQZUFQGYPNTM-RNCBOUGSSA-N
MW728.84 g/mol
LogP6.84
Rot. Bonds15

About N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a-[[(4-phenylmethoxybenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenylmethoxybenzamide

N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a-[[(4-phenylmethoxybenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenylmethoxybenzamide (PubChem CID 129207146) has the molecular formula C44H44N2O8 and a molecular weight of 728.84 g/mol. Its IUPAC name is N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a-[[(4-phenylmethoxybenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a-[[(4-phenylmethoxybenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenylmethoxybenzamide
PubChem CID129207146
Molecular FormulaC44H44N2O8
Molecular Weight728.84 g/mol
Exact Mass728.31
IUPAC NameN-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a-[[(4-phenylmethoxybenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenylmethoxybenzamide
SMILESCC1(C)O[C@@H]2[C@@H](CNC(=O)c3ccc(OCc4ccccc4)cc3)O[C@@H](OCc3ccccc3)[C@]2(CNC(=O)c2ccc(OCc3ccccc3)cc2)O1
InChIInChI=1S/C44H44N2O8/c1-43(2)53-39-38(26-45-40(47)34-18-22-36(23-19-34)49-27-31-12-6-3-7-13-31)52-42(51-29-33-16-10-5-11-17-33)44(39,54-43)30-46-41(48)35-20-24-37(25-21-35)50-28-32-14-8-4-9-15-32/h3-25,38-39,42H,26-30H2,1-2H3,(H,45,47)(H,46,48)/t38-,39-,42-,44-/m1/s1
InChIKeyRONQZUFQGYPNTM-RNCBOUGSSA-N
XLogP6.84
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.84
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a-[[(4-phenylmethoxybenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenylmethoxybenzamide with MolForge

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Related Compounds

N-[[(3aR,4R,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]benzamide
CID 129185585
N-[[(3aR,4R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]benzamide
CID 129207064
N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-3a-[[[3-methyl-4,5-bis(phenylmethoxy)benzoyl]amino]methyl]-4-phenylmethoxy-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-3,4-dimethyl-5-phenylmethoxybenzamide
CID 129198371
4-phenylmethoxy-N-propylbenzamide
CID 4958389
N-methyl-4-phenylmethoxybenzamide
CID 2996745
N-(2-hydroxyethyl)-4-phenylmethoxybenzamide
CID 10825986
N-[[4-[(4-methoxyphenoxy)methyl]cyclohexyl]methyl]-4-phenylmethoxybenzamide
CID 58923644
N-(2-aminoethyl)-4-phenylmethoxybenzamide
CID 13064036
4-[[[4-(phenoxymethyl)benzoyl]amino]methyl]oxane-4-carboxylic acid
CID 120541584
N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-phenylmethoxybenzamide
CID 9300981
N-(3-anilinopropyl)-4-phenylmethoxybenzamide
CID 56586584
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a-[[(4-phenylmethoxybenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a-[[(4-phenylmethoxybenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenylmethoxybenzamide (CID 129207146) is N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a-[[(4-phenylmethoxybenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a-[[(4-phenylmethoxybenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a-[[(4-phenylmethoxybenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenylmethoxybenzamide is CC1(C)O[C@@H]2[C@@H](CNC(=O)c3ccc(OCc4ccccc4)cc3)O[C@@H](OCc3ccccc3)[C@]2(CNC(=O)c2ccc(OCc3ccccc3)cc2)O1.
What is the InChIKey of N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a-[[(4-phenylmethoxybenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenylmethoxybenzamide?
The InChIKey is RONQZUFQGYPNTM-RNCBOUGSSA-N. The full InChI is InChI=1S/C44H44N2O8/c1-43(2)53-39-38(26-45-40(47)34-18-22-36(23-19-34)49-27-31-12-6-3-7-13-31)52-42(51-29-33-16-10-5-11-17-33)44(39,54-43)30-46-41(48)35-20-24-37(25-21-35)50-28-32-14-8-4-9-15-32/h3-25,38-39,42H,26-30H2,1-2H3,(H,45,47)(H,46,48)/t38-,39-,42-,44-/m1/s1.
What are the key properties of N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a-[[(4-phenylmethoxybenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenylmethoxybenzamide?
N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a-[[(4-phenylmethoxybenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenylmethoxybenzamide has a molecular weight of 728.84 g/mol, XLogP of 6.84, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-phenylmethoxy-3a-[[(4-phenylmethoxybenzoyl)amino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 129207146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).