[(2R)-3-cyclohexyl-2-[[2-[3-[2-cyclopropylethoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid

C31H43N3O5 — CID 87544518

IUPAC[(2R)-3-cyclohexyl-2-[[2-[3-[2-cyclopropylethoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid
SMILESO=C(O)NC[C@@H](CC1CCCCC1)Nc1c(N2CCCC(C(OCCC3CC3)c3ccccc3)C2)c(=O)c1=O
InChIInChI=1S/C31H43N3O5/c35-28-26(33-25(19-32-31(37)38)18-22-8-3-1-4-9-22)27(29(28)36)34-16-7-12-24(20-34)30(23-10-5-2-6-11-23)39-17-15-21-13-14-21/h2,5-6,10-11,21-22,24-25,30,32-33H,1,3-4,7-9,12-20H2,(H,37,38)/t24?,25-,30?/m1/s1
InChIKeyKEWSRHKCHFVJSK-KNTVRJRKSA-N
MW537.70 g/mol
LogP5.08
Rot. Bonds13

About [(2R)-3-cyclohexyl-2-[[2-[3-[2-cyclopropylethoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid

[(2R)-3-cyclohexyl-2-[[2-[3-[2-cyclopropylethoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid (PubChem CID 87544518) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is [(2R)-3-cyclohexyl-2-[[2-[3-[2-cyclopropylethoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-3-cyclohexyl-2-[[2-[3-[2-cyclopropylethoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid
PubChem CID87544518
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Name[(2R)-3-cyclohexyl-2-[[2-[3-[2-cyclopropylethoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid
SMILESO=C(O)NC[C@@H](CC1CCCCC1)Nc1c(N2CCCC(C(OCCC3CC3)c3ccccc3)C2)c(=O)c1=O
InChIInChI=1S/C31H43N3O5/c35-28-26(33-25(19-32-31(37)38)18-22-8-3-1-4-9-22)27(29(28)36)34-16-7-12-24(20-34)30(23-10-5-2-6-11-23)39-17-15-21-13-14-21/h2,5-6,10-11,21-22,24-25,30,32-33H,1,3-4,7-9,12-20H2,(H,37,38)/t24?,25-,30?/m1/s1
InChIKeyKEWSRHKCHFVJSK-KNTVRJRKSA-N
XLogP5.08
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-cyclohexyl-2-[[2-[3-[2-cyclopropylethoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid?
The IUPAC name of [(2R)-3-cyclohexyl-2-[[2-[3-[2-cyclopropylethoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid (CID 87544518) is [(2R)-3-cyclohexyl-2-[[2-[3-[2-cyclopropylethoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid.
What is the SMILES notation for [(2R)-3-cyclohexyl-2-[[2-[3-[2-cyclopropylethoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid?
The canonical SMILES for [(2R)-3-cyclohexyl-2-[[2-[3-[2-cyclopropylethoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid is O=C(O)NC[C@@H](CC1CCCCC1)Nc1c(N2CCCC(C(OCCC3CC3)c3ccccc3)C2)c(=O)c1=O.
What is the InChIKey of [(2R)-3-cyclohexyl-2-[[2-[3-[2-cyclopropylethoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid?
The InChIKey is KEWSRHKCHFVJSK-KNTVRJRKSA-N. The full InChI is InChI=1S/C31H43N3O5/c35-28-26(33-25(19-32-31(37)38)18-22-8-3-1-4-9-22)27(29(28)36)34-16-7-12-24(20-34)30(23-10-5-2-6-11-23)39-17-15-21-13-14-21/h2,5-6,10-11,21-22,24-25,30,32-33H,1,3-4,7-9,12-20H2,(H,37,38)/t24?,25-,30?/m1/s1.
What are the key properties of [(2R)-3-cyclohexyl-2-[[2-[3-[2-cyclopropylethoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid?
[(2R)-3-cyclohexyl-2-[[2-[3-[2-cyclopropylethoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid has a molecular weight of 537.70 g/mol, XLogP of 5.08, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-cyclohexyl-2-[[2-[3-[2-cyclopropylethoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]propyl]carbamic acid is sourced from PubChem (CID 87544518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).