4-[1-amino-2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxo-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethyl]carbamate

C53H66Cl2N8O6 — CID 161354963

IUPAC4-[1-amino-2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxo-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NCC1(c2ccc(Cl)cc2)CC1)C1CCC(C(=O)Nc2ccncc2)CC1.NC(C(=O)NCC1(c2ccc(Cl)cc2)CC1)C1CCC(C(=O)Nc2ccncc2)CC1
InChIInChI=1S/C29H37ClN4O4.C24H29ClN4O2/c1-28(2,3)38-27(37)34-24(26(36)32-18-29(14-15-29)21-8-10-22(30)11-9-21)19-4-6-20(7-5-19)25(35)33-23-12-16-31-17-13-23;25-19-7-5-18(6-8-19)24(11-12-24)15-28-23(31)21(26)16-1-3-17(4-2-16)22(30)29-20-9-13-27-14-10-20/h8-13,16-17,19-20,24H,4-7,14-15,18H2,1-3H3,(H,32,36)(H,34,37)(H,31,33,35);5-10,13-14,16-17,21H,1-4,11-12,15,26H2,(H,28,31)(H,27,29,30)
InChIKeyVOKMZXZKGPCWOK-UHFFFAOYSA-N
MW982.07 g/mol
LogP8.88
Rot. Bonds15

About 4-[1-amino-2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxo-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethyl]carbamate

4-[1-amino-2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxo-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethyl]carbamate (PubChem CID 161354963) has the molecular formula C53H66Cl2N8O6 and a molecular weight of 982.07 g/mol. Its IUPAC name is 4-[1-amino-2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxo-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethyl]carbamate.

Molecular Properties

Compound Name4-[1-amino-2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxo-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethyl]carbamate
PubChem CID161354963
Molecular FormulaC53H66Cl2N8O6
Molecular Weight982.07 g/mol
Exact Mass980.45
IUPAC Name4-[1-amino-2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxo-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NCC1(c2ccc(Cl)cc2)CC1)C1CCC(C(=O)Nc2ccncc2)CC1.NC(C(=O)NCC1(c2ccc(Cl)cc2)CC1)C1CCC(C(=O)Nc2ccncc2)CC1
InChIInChI=1S/C29H37ClN4O4.C24H29ClN4O2/c1-28(2,3)38-27(37)34-24(26(36)32-18-29(14-15-29)21-8-10-22(30)11-9-21)19-4-6-20(7-5-19)25(35)33-23-12-16-31-17-13-23;25-19-7-5-18(6-8-19)24(11-12-24)15-28-23(31)21(26)16-1-3-17(4-2-16)22(30)29-20-9-13-27-14-10-20/h8-13,16-17,19-20,24H,4-7,14-15,18H2,1-3H3,(H,32,36)(H,34,37)(H,31,33,35);5-10,13-14,16-17,21H,1-4,11-12,15,26H2,(H,28,31)(H,27,29,30)
InChIKeyVOKMZXZKGPCWOK-UHFFFAOYSA-N
XLogP8.88
TPSA206.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.07
LogP ≤ 58.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 4-[1-amino-2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxo-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxo-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethyl]carbamate?
The IUPAC name of 4-[1-amino-2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxo-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethyl]carbamate (CID 161354963) is 4-[1-amino-2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxo-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethyl]carbamate.
What is the SMILES notation for 4-[1-amino-2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxo-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethyl]carbamate?
The canonical SMILES for 4-[1-amino-2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxo-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)NCC1(c2ccc(Cl)cc2)CC1)C1CCC(C(=O)Nc2ccncc2)CC1.NC(C(=O)NCC1(c2ccc(Cl)cc2)CC1)C1CCC(C(=O)Nc2ccncc2)CC1.
What is the InChIKey of 4-[1-amino-2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxo-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethyl]carbamate?
The InChIKey is VOKMZXZKGPCWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O4.C24H29ClN4O2/c1-28(2,3)38-27(37)34-24(26(36)32-18-29(14-15-29)21-8-10-22(30)11-9-21)19-4-6-20(7-5-19)25(35)33-23-12-16-31-17-13-23;25-19-7-5-18(6-8-19)24(11-12-24)15-28-23(31)21(26)16-1-3-17(4-2-16)22(30)29-20-9-13-27-14-10-20/h8-13,16-17,19-20,24H,4-7,14-15,18H2,1-3H3,(H,32,36)(H,34,37)(H,31,33,35);5-10,13-14,16-17,21H,1-4,11-12,15,26H2,(H,28,31)(H,27,29,30).
What are the key properties of 4-[1-amino-2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxo-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethyl]carbamate?
4-[1-amino-2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxo-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethyl]carbamate has a molecular weight of 982.07 g/mol, XLogP of 8.88, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;tert-butyl N-[2-[[1-(4-chlorophenyl)cyclopropyl]methylamino]-2-oxo-1-[4-(pyridin-4-ylcarbamoyl)cyclohexyl]ethyl]carbamate is sourced from PubChem (CID 161354963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).