tert-butyl 4-[[2-[4-tert-butyl-N-(1H-imidazole-5-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate

C31H40N6O4 — CID 168806756

IUPACtert-butyl 4-[[2-[4-tert-butyl-N-(1H-imidazole-5-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C(c2cccnc2)N(C(=O)c2cnc[nH]2)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C31H40N6O4/c1-30(2,3)22-9-11-24(12-10-22)37(28(39)25-19-33-20-34-25)26(21-8-7-15-32-18-21)27(38)35-23-13-16-36(17-14-23)29(40)41-31(4,5)6/h7-12,15,18-20,23,26H,13-14,16-17H2,1-6H3,(H,33,34)(H,35,38)
InChIKeyGJRMPCOGAMCMTP-UHFFFAOYSA-N
MW560.70 g/mol
LogP5.01
Rot. Bonds6

About tert-butyl 4-[[2-[4-tert-butyl-N-(1H-imidazole-5-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-[4-tert-butyl-N-(1H-imidazole-5-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate (PubChem CID 168806756) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is tert-butyl 4-[[2-[4-tert-butyl-N-(1H-imidazole-5-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[4-tert-butyl-N-(1H-imidazole-5-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate
PubChem CID168806756
Molecular FormulaC31H40N6O4
Molecular Weight560.70 g/mol
Exact Mass560.31
IUPAC Nametert-butyl 4-[[2-[4-tert-butyl-N-(1H-imidazole-5-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)C(c2cccnc2)N(C(=O)c2cnc[nH]2)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C31H40N6O4/c1-30(2,3)22-9-11-24(12-10-22)37(28(39)25-19-33-20-34-25)26(21-8-7-15-32-18-21)27(38)35-23-13-16-36(17-14-23)29(40)41-31(4,5)6/h7-12,15,18-20,23,26H,13-14,16-17H2,1-6H3,(H,33,34)(H,35,38)
InChIKeyGJRMPCOGAMCMTP-UHFFFAOYSA-N
XLogP5.01
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[4-tert-butyl-N-(1H-imidazole-5-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[4-tert-butyl-N-(1H-imidazole-5-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate (CID 168806756) is tert-butyl 4-[[2-[4-tert-butyl-N-(1H-imidazole-5-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[4-tert-butyl-N-(1H-imidazole-5-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[4-tert-butyl-N-(1H-imidazole-5-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)C(c2cccnc2)N(C(=O)c2cnc[nH]2)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[4-tert-butyl-N-(1H-imidazole-5-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate?
The InChIKey is GJRMPCOGAMCMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-30(2,3)22-9-11-24(12-10-22)37(28(39)25-19-33-20-34-25)26(21-8-7-15-32-18-21)27(38)35-23-13-16-36(17-14-23)29(40)41-31(4,5)6/h7-12,15,18-20,23,26H,13-14,16-17H2,1-6H3,(H,33,34)(H,35,38).
What are the key properties of tert-butyl 4-[[2-[4-tert-butyl-N-(1H-imidazole-5-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-[4-tert-butyl-N-(1H-imidazole-5-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate has a molecular weight of 560.70 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[4-tert-butyl-N-(1H-imidazole-5-carbonyl)anilino]-2-pyridin-3-ylacetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 168806756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).