[(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate

C39H49N3O6 — CID 129050254

IUPAC[(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
SMILESCOC(CN(C(=O)CCOCCc1ccc(CN2C[C@H]3CC(OC(=O)Nc4ccccc4-c4ccccc4)C[C@H]3C2)cc1)C1CC1)OC
InChIInChI=1S/C39H49N3O6/c1-45-38(46-2)27-42(33-16-17-33)37(43)19-21-47-20-18-28-12-14-29(15-13-28)24-41-25-31-22-34(23-32(31)26-41)48-39(44)40-36-11-7-6-10-35(36)30-8-4-3-5-9-30/h3-15,31-34,38H,16-27H2,1-2H3,(H,40,44)/t31-,32+,34?
InChIKeySGSFXSXLMSJKPS-AGUBCAFJSA-N
MW655.84 g/mol
LogP6.37
Rot. Bonds16

About [(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate

[(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate (PubChem CID 129050254) has the molecular formula C39H49N3O6 and a molecular weight of 655.84 g/mol. Its IUPAC name is [(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
PubChem CID129050254
Molecular FormulaC39H49N3O6
Molecular Weight655.84 g/mol
Exact Mass655.36
IUPAC Name[(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
SMILESCOC(CN(C(=O)CCOCCc1ccc(CN2C[C@H]3CC(OC(=O)Nc4ccccc4-c4ccccc4)C[C@H]3C2)cc1)C1CC1)OC
InChIInChI=1S/C39H49N3O6/c1-45-38(46-2)27-42(33-16-17-33)37(43)19-21-47-20-18-28-12-14-29(15-13-28)24-41-25-31-22-34(23-32(31)26-41)48-39(44)40-36-11-7-6-10-35(36)30-8-4-3-5-9-30/h3-15,31-34,38H,16-27H2,1-2H3,(H,40,44)/t31-,32+,34?
InChIKeySGSFXSXLMSJKPS-AGUBCAFJSA-N
XLogP6.37
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.84
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate with MolForge

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Related Compounds

[2-[[4-[2-[3-[2,2-dimethoxyethyl(methyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;molecular hydrogen
CID 145294084
3-[2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide
CID 129050139
tert-butyl 3-[3-[[(3aS,6aR)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]propanoate
CID 129049956
[2-[3-[4-(hydroxymethyl)anilino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 145281920
3-[2-[4-[[(3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-ethylpropanamide
CID 129050277
3-[2-[3-[2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide
CID 129049932
[2-[2-[4-[2-[3-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 129050333
[(3aR,6aS)-2-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 174890346
[(3aR)-2-[2-[3-[2-[3-[cyclopentyl-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 129050319
(E)-3-[3-[[(3aR,6aS)-5-[(2-phenylphenyl)carbamoyloxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]phenoxy]prop-2-enoic acid
CID 175166592
[2-[3-[hexyl(methyl)amino]-3-oxopropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate;methane;molecular hydrogen
CID 145294330
[(3aR)-2-[2-[3-[2-[3-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 129050080

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate (CID 129050254) is [(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate is COC(CN(C(=O)CCOCCc1ccc(CN2C[C@H]3CC(OC(=O)Nc4ccccc4-c4ccccc4)C[C@H]3C2)cc1)C1CC1)OC.
What is the InChIKey of [(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is SGSFXSXLMSJKPS-AGUBCAFJSA-N. The full InChI is InChI=1S/C39H49N3O6/c1-45-38(46-2)27-42(33-16-17-33)37(43)19-21-47-20-18-28-12-14-29(15-13-28)24-41-25-31-22-34(23-32(31)26-41)48-39(44)40-36-11-7-6-10-35(36)30-8-4-3-5-9-30/h3-15,31-34,38H,16-27H2,1-2H3,(H,40,44)/t31-,32+,34?.
What are the key properties of [(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate?
[(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 655.84 g/mol, XLogP of 6.37, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-[[4-[2-[3-[cyclopropyl(2,2-dimethoxyethyl)amino]-3-oxopropoxy]ethyl]phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 129050254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).