tert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C56H71N7O9 — CID 162264719

IUPACtert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C(=O)N(Cc3ccc(C(=O)CN)cc3)c3ccccc3)CC2)C1.COC(=O)c1ccc(CN(C(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c2ccccc2)cc1
InChIInChI=1S/C28H36N4O4.C28H35N3O5/c1-27(2,3)36-26(35)31-19-28(20-31)13-15-30(16-14-28)25(34)32(23-7-5-4-6-8-23)18-21-9-11-22(12-10-21)24(33)17-29;1-27(2,3)36-26(34)30-19-28(20-30)14-16-29(17-15-28)25(33)31(23-8-6-5-7-9-23)18-21-10-12-22(13-11-21)24(32)35-4/h4-12H,13-20,29H2,1-3H3;5-13H,14-20H2,1-4H3
InChIKeyZZSYFXRJZBDSNZ-UHFFFAOYSA-N
MW986.22 g/mol
LogP9.22
Rot. Bonds9

About tert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 162264719) has the molecular formula C56H71N7O9 and a molecular weight of 986.22 g/mol. Its IUPAC name is tert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID162264719
Molecular FormulaC56H71N7O9
Molecular Weight986.22 g/mol
Exact Mass985.53
IUPAC Nametert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C(=O)N(Cc3ccc(C(=O)CN)cc3)c3ccccc3)CC2)C1.COC(=O)c1ccc(CN(C(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c2ccccc2)cc1
InChIInChI=1S/C28H36N4O4.C28H35N3O5/c1-27(2,3)36-26(35)31-19-28(20-31)13-15-30(16-14-28)25(34)32(23-7-5-4-6-8-23)18-21-9-11-22(12-10-21)24(33)17-29;1-27(2,3)36-26(34)30-19-28(20-30)14-16-29(17-15-28)25(33)31(23-8-6-5-7-9-23)18-21-10-12-22(13-11-21)24(32)35-4/h4-12H,13-20,29H2,1-3H3;5-13H,14-20H2,1-4H3
InChIKeyZZSYFXRJZBDSNZ-UHFFFAOYSA-N
XLogP9.22
TPSA175.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.22
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate with MolForge

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Related Compounds

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate
CID 160602978
tert-butyl 2-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 158588457
methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
CID 134584224
tert-butyl 7-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 140894904
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160589820
1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate
CID 159783381
methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate
CID 159214517
4-tert-butyl-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 134584094
methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160695024
tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
CID 160636729
benzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate
CID 142212479

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 162264719) is tert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(C(=O)N(Cc3ccc(C(=O)CN)cc3)c3ccccc3)CC2)C1.COC(=O)c1ccc(CN(C(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is ZZSYFXRJZBDSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4.C28H35N3O5/c1-27(2,3)36-26(35)31-19-28(20-31)13-15-30(16-14-28)25(34)32(23-7-5-4-6-8-23)18-21-9-11-22(12-10-21)24(33)17-29;1-27(2,3)36-26(34)30-19-28(20-30)14-16-29(17-15-28)25(33)31(23-8-6-5-7-9-23)18-21-10-12-22(13-11-21)24(32)35-4/h4-12H,13-20,29H2,1-3H3;5-13H,14-20H2,1-4H3.
What are the key properties of tert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 986.22 g/mol, XLogP of 9.22, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 162264719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).