tert-butyl N-[4-[1-amino-3-[[1-(4-chlorophenyl)cyclopropyl]-methylamino]-3-oxopropyl]cyclohexanecarbonyl]-N-pyridin-4-ylcarbamate

C30H39ClN4O4 — CID 90281798

IUPACtert-butyl N-[4-[1-amino-3-[[1-(4-chlorophenyl)cyclopropyl]-methylamino]-3-oxopropyl]cyclohexanecarbonyl]-N-pyridin-4-ylcarbamate
SMILESCN(C(=O)CC(N)C1CCC(C(=O)N(C(=O)OC(C)(C)C)c2ccncc2)CC1)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H39ClN4O4/c1-29(2,3)39-28(38)35(24-13-17-33-18-14-24)27(37)21-7-5-20(6-8-21)25(32)19-26(36)34(4)30(15-16-30)22-9-11-23(31)12-10-22/h9-14,17-18,20-21,25H,5-8,15-16,19,32H2,1-4H3
InChIKeyUVCTUOPMLJVOCV-UHFFFAOYSA-N
MW555.12 g/mol
LogP5.67
Rot. Bonds7

About tert-butyl N-[4-[1-amino-3-[[1-(4-chlorophenyl)cyclopropyl]-methylamino]-3-oxopropyl]cyclohexanecarbonyl]-N-pyridin-4-ylcarbamate

tert-butyl N-[4-[1-amino-3-[[1-(4-chlorophenyl)cyclopropyl]-methylamino]-3-oxopropyl]cyclohexanecarbonyl]-N-pyridin-4-ylcarbamate (PubChem CID 90281798) has the molecular formula C30H39ClN4O4 and a molecular weight of 555.12 g/mol. Its IUPAC name is tert-butyl N-[4-[1-amino-3-[[1-(4-chlorophenyl)cyclopropyl]-methylamino]-3-oxopropyl]cyclohexanecarbonyl]-N-pyridin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-amino-3-[[1-(4-chlorophenyl)cyclopropyl]-methylamino]-3-oxopropyl]cyclohexanecarbonyl]-N-pyridin-4-ylcarbamate
PubChem CID90281798
Molecular FormulaC30H39ClN4O4
Molecular Weight555.12 g/mol
Exact Mass554.27
IUPAC Nametert-butyl N-[4-[1-amino-3-[[1-(4-chlorophenyl)cyclopropyl]-methylamino]-3-oxopropyl]cyclohexanecarbonyl]-N-pyridin-4-ylcarbamate
SMILESCN(C(=O)CC(N)C1CCC(C(=O)N(C(=O)OC(C)(C)C)c2ccncc2)CC1)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H39ClN4O4/c1-29(2,3)39-28(38)35(24-13-17-33-18-14-24)27(37)21-7-5-20(6-8-21)25(32)19-26(36)34(4)30(15-16-30)22-9-11-23(31)12-10-22/h9-14,17-18,20-21,25H,5-8,15-16,19,32H2,1-4H3
InChIKeyUVCTUOPMLJVOCV-UHFFFAOYSA-N
XLogP5.67
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.12
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-amino-3-[[1-(4-chlorophenyl)cyclopropyl]-methylamino]-3-oxopropyl]cyclohexanecarbonyl]-N-pyridin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[4-[1-amino-3-[[1-(4-chlorophenyl)cyclopropyl]-methylamino]-3-oxopropyl]cyclohexanecarbonyl]-N-pyridin-4-ylcarbamate (CID 90281798) is tert-butyl N-[4-[1-amino-3-[[1-(4-chlorophenyl)cyclopropyl]-methylamino]-3-oxopropyl]cyclohexanecarbonyl]-N-pyridin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[1-amino-3-[[1-(4-chlorophenyl)cyclopropyl]-methylamino]-3-oxopropyl]cyclohexanecarbonyl]-N-pyridin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[4-[1-amino-3-[[1-(4-chlorophenyl)cyclopropyl]-methylamino]-3-oxopropyl]cyclohexanecarbonyl]-N-pyridin-4-ylcarbamate is CN(C(=O)CC(N)C1CCC(C(=O)N(C(=O)OC(C)(C)C)c2ccncc2)CC1)C1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl N-[4-[1-amino-3-[[1-(4-chlorophenyl)cyclopropyl]-methylamino]-3-oxopropyl]cyclohexanecarbonyl]-N-pyridin-4-ylcarbamate?
The InChIKey is UVCTUOPMLJVOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN4O4/c1-29(2,3)39-28(38)35(24-13-17-33-18-14-24)27(37)21-7-5-20(6-8-21)25(32)19-26(36)34(4)30(15-16-30)22-9-11-23(31)12-10-22/h9-14,17-18,20-21,25H,5-8,15-16,19,32H2,1-4H3.
What are the key properties of tert-butyl N-[4-[1-amino-3-[[1-(4-chlorophenyl)cyclopropyl]-methylamino]-3-oxopropyl]cyclohexanecarbonyl]-N-pyridin-4-ylcarbamate?
tert-butyl N-[4-[1-amino-3-[[1-(4-chlorophenyl)cyclopropyl]-methylamino]-3-oxopropyl]cyclohexanecarbonyl]-N-pyridin-4-ylcarbamate has a molecular weight of 555.12 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-amino-3-[[1-(4-chlorophenyl)cyclopropyl]-methylamino]-3-oxopropyl]cyclohexanecarbonyl]-N-pyridin-4-ylcarbamate is sourced from PubChem (CID 90281798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).