[1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid

C30H34N4O3 — CID 121439141

IUPAC[1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid
SMILESNC1CCC(CC(=O)Nc2cnc(-c3ccc(C4(NC(=O)O)CCC4)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C30H34N4O3/c31-24-13-7-20(8-14-24)17-27(35)33-25-18-26(21-5-2-1-3-6-21)28(32-19-25)22-9-11-23(12-10-22)30(15-4-16-30)34-29(36)37/h1-3,5-6,9-12,18-20,24,34H,4,7-8,13-17,31H2,(H,33,35)(H,36,37)
InChIKeyXIFQGCBKWJNLLV-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.91
Rot. Bonds7

About [1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid

[1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid (PubChem CID 121439141) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is [1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid
PubChem CID121439141
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name[1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid
SMILESNC1CCC(CC(=O)Nc2cnc(-c3ccc(C4(NC(=O)O)CCC4)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C30H34N4O3/c31-24-13-7-20(8-14-24)17-27(35)33-25-18-26(21-5-2-1-3-6-21)28(32-19-25)22-9-11-23(12-10-22)30(15-4-16-30)34-29(36)37/h1-3,5-6,9-12,18-20,24,34H,4,7-8,13-17,31H2,(H,33,35)(H,36,37)
InChIKeyXIFQGCBKWJNLLV-UHFFFAOYSA-N
XLogP5.91
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid (CID 121439141) is [1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid is NC1CCC(CC(=O)Nc2cnc(-c3ccc(C4(NC(=O)O)CCC4)cc3)c(-c3ccccc3)c2)CC1.
What is the InChIKey of [1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid?
The InChIKey is XIFQGCBKWJNLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c31-24-13-7-20(8-14-24)17-27(35)33-25-18-26(21-5-2-1-3-6-21)28(32-19-25)22-9-11-23(12-10-22)30(15-4-16-30)34-29(36)37/h1-3,5-6,9-12,18-20,24,34H,4,7-8,13-17,31H2,(H,33,35)(H,36,37).
What are the key properties of [1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid?
[1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 498.63 g/mol, XLogP of 5.91, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[5-[[2-(4-aminocyclohexyl)acetyl]amino]-3-phenyl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 121439141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).