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

C54H56N2O9 — CID 129198371

IUPACN-[[(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
SMILESCc1cc(C(=O)NC[C@H]2O[C@@H](OCc3ccccc3)[C@]3(CNC(=O)c4cc(C)c(OCc5ccccc5)c(OCc5ccccc5)c4)OC(C)(C)O[C@H]23)cc(OCc2ccccc2)c1C
InChIInChI=1S/C54H56N2O9/c1-36-26-43(28-45(38(36)3)59-31-39-18-10-6-11-19-39)50(57)55-30-47-49-54(65-53(4,5)64-49,52(63-47)62-34-42-24-16-9-17-25-42)35-56-51(58)44-27-37(2)48(61-33-41-22-14-8-15-23-41)46(29-44)60-32-40-20-12-7-13-21-40/h6-29,47,49,52H,30-35H2,1-5H3,(H,55,57)(H,56,58)/t47-,49-,52-,54-/m1/s1
InChIKeyCUUVOIFIOFKUJO-KDVKSUOZSA-N
MW877.05 g/mol
LogP9.34
Rot. Bonds18

About 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

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 (PubChem CID 129198371) has the molecular formula C54H56N2O9 and a molecular weight of 877.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID129198371
Molecular FormulaC54H56N2O9
Molecular Weight877.05 g/mol
Exact Mass876.40
IUPAC NameN-[[(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
SMILESCc1cc(C(=O)NC[C@H]2O[C@@H](OCc3ccccc3)[C@]3(CNC(=O)c4cc(C)c(OCc5ccccc5)c(OCc5ccccc5)c4)OC(C)(C)O[C@H]23)cc(OCc2ccccc2)c1C
InChIInChI=1S/C54H56N2O9/c1-36-26-43(28-45(38(36)3)59-31-39-18-10-6-11-19-39)50(57)55-30-47-49-54(65-53(4,5)64-49,52(63-47)62-34-42-24-16-9-17-25-42)35-56-51(58)44-27-37(2)48(61-33-41-22-14-8-15-23-41)46(29-44)60-32-40-20-12-7-13-21-40/h6-29,47,49,52H,30-35H2,1-5H3,(H,55,57)(H,56,58)/t47-,49-,52-,54-/m1/s1
InChIKeyCUUVOIFIOFKUJO-KDVKSUOZSA-N
XLogP9.34
TPSA122.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.05
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 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-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
methyl 3,5-bis[(3,4-dimethyl-5-phenylmethoxyphenyl)methoxy]-4-[(3,4,5-trimethylphenyl)methoxy]benzoate
CID 90391979
3,5-dimethyl-N-[(4-morpholin-4-yloxan-4-yl)methyl]-4-phenylmethoxybenzamide
CID 71616252
3,5-dimethyl-4-phenylmethoxybenzamide
CID 97179397
3-hydroxy-2-methyl-4,5-bis(phenylmethoxy)benzoic acid
CID 175815077
N-[3-(dimethylamino)propyl]-3,4,5-tris(phenylmethoxy)benzamide
CID 3289624
N-(3-methylphenyl)-3,4,5-tris(phenylmethoxy)benzamide
CID 122498346
2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone
CID 13440082
N-[[(3aS,6R,6aR)-3a-(benzamidomethyl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl]-2,4,6-trichlorobenzamide
CID 118652180
N-(12-aminododecyl)-3,4,5-tris(phenylmethoxy)benzamide
CID 25210199

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)NC[C@H]2O[C@@H](OCc3ccccc3)[C@]3(CNC(=O)c4cc(C)c(OCc5ccccc5)c(OCc5ccccc5)c4)OC(C)(C)O[C@H]23)cc(OCc2ccccc2)c1C.
What is the InChIKey of 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?
The InChIKey is CUUVOIFIOFKUJO-KDVKSUOZSA-N. The full InChI is InChI=1S/C54H56N2O9/c1-36-26-43(28-45(38(36)3)59-31-39-18-10-6-11-19-39)50(57)55-30-47-49-54(65-53(4,5)64-49,52(63-47)62-34-42-24-16-9-17-25-42)35-56-51(58)44-27-37(2)48(61-33-41-22-14-8-15-23-41)46(29-44)60-32-40-20-12-7-13-21-40/h6-29,47,49,52H,30-35H2,1-5H3,(H,55,57)(H,56,58)/t47-,49-,52-,54-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 877.05 g/mol, XLogP of 9.34, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129198371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).