[(1S)-1-phenylethyl] 2-[[1-ethyl-4-methyl-5-(methylamino)pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

C25H33N3O3 — CID 155402743

IUPAC[(1S)-1-phenylethyl] 2-[[1-ethyl-4-methyl-5-(methylamino)pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCCn1cc(C(=O)NC2CC3(C2)CC(C(=O)O[C@@H](C)c2ccccc2)C3)c(C)c1NC
InChIInChI=1S/C25H33N3O3/c1-5-28-15-21(16(2)22(28)26-4)23(29)27-20-13-25(14-20)11-19(12-25)24(30)31-17(3)18-9-7-6-8-10-18/h6-10,15,17,19-20,26H,5,11-14H2,1-4H3,(H,27,29)/t17-,19?,20?,25?/m0/s1
InChIKeyVQLNEBJOVUMGJZ-BRICXYORSA-N
MW423.56 g/mol
LogP4.45
Rot. Bonds7

About [(1S)-1-phenylethyl] 2-[[1-ethyl-4-methyl-5-(methylamino)pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate

[(1S)-1-phenylethyl] 2-[[1-ethyl-4-methyl-5-(methylamino)pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (PubChem CID 155402743) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 2-[[1-ethyl-4-methyl-5-(methylamino)pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 2-[[1-ethyl-4-methyl-5-(methylamino)pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
PubChem CID155402743
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name[(1S)-1-phenylethyl] 2-[[1-ethyl-4-methyl-5-(methylamino)pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
SMILESCCn1cc(C(=O)NC2CC3(C2)CC(C(=O)O[C@@H](C)c2ccccc2)C3)c(C)c1NC
InChIInChI=1S/C25H33N3O3/c1-5-28-15-21(16(2)22(28)26-4)23(29)27-20-13-25(14-20)11-19(12-25)24(30)31-17(3)18-9-7-6-8-10-18/h6-10,15,17,19-20,26H,5,11-14H2,1-4H3,(H,27,29)/t17-,19?,20?,25?/m0/s1
InChIKeyVQLNEBJOVUMGJZ-BRICXYORSA-N
XLogP4.45
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-phenylethyl] 5-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carbonyl]amino]cyclooctane-1-carboxylate
CID 155739230
[(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate
CID 155402605
[(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate
CID 155402407
methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 162734965
bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 87273977
[(1R)-1-phenylethyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
CID 134939139
[(1S)-1-phenylethyl] 4-[[8-[[4-(trifluoromethyl)phenyl]methyl]imidazo[1,5-a]pyridine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 155402670
(S)-2-methylpropane-2-sulfinamide;[(1S)-1-phenylethyl] 2-[(S)-tert-butylsulfinyl]iminospiro[3.3]heptane-6-carboxylate;[(1S)-1-phenylethyl] 2-oxospiro[3.3]heptane-6-carboxylate;tetrakis(propan-2-ol);sulfane;titanium
CID 167634283
5-N-(3,3-difluorocyclobutyl)-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735617
[(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 26181530
methyl 2-[[2,5-dibromo-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 162734886
2-[[2-methyl-4-[(4-phenylphenyl)methyl]thiophene-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 162734898

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 2-[[1-ethyl-4-methyl-5-(methylamino)pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The IUPAC name of [(1S)-1-phenylethyl] 2-[[1-ethyl-4-methyl-5-(methylamino)pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate (CID 155402743) is [(1S)-1-phenylethyl] 2-[[1-ethyl-4-methyl-5-(methylamino)pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for [(1S)-1-phenylethyl] 2-[[1-ethyl-4-methyl-5-(methylamino)pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for [(1S)-1-phenylethyl] 2-[[1-ethyl-4-methyl-5-(methylamino)pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is CCn1cc(C(=O)NC2CC3(C2)CC(C(=O)O[C@@H](C)c2ccccc2)C3)c(C)c1NC.
What is the InChIKey of [(1S)-1-phenylethyl] 2-[[1-ethyl-4-methyl-5-(methylamino)pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
The InChIKey is VQLNEBJOVUMGJZ-BRICXYORSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-5-28-15-21(16(2)22(28)26-4)23(29)27-20-13-25(14-20)11-19(12-25)24(30)31-17(3)18-9-7-6-8-10-18/h6-10,15,17,19-20,26H,5,11-14H2,1-4H3,(H,27,29)/t17-,19?,20?,25?/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 2-[[1-ethyl-4-methyl-5-(methylamino)pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate?
[(1S)-1-phenylethyl] 2-[[1-ethyl-4-methyl-5-(methylamino)pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 2-[[1-ethyl-4-methyl-5-(methylamino)pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 155402743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).