[1-[4-[5-[[2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid

C32H36N4O4S — CID 121439263

IUPAC[1-[4-[5-[[2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(-c3ncc(NC(=O)CC4CCC(N5CCCC5=O)CC4)cc3-c3ccsc3)cc2)CCC1
InChIInChI=1S/C32H36N4O4S/c37-28(17-21-4-10-26(11-5-21)36-15-1-3-29(36)38)34-25-18-27(23-12-16-41-20-23)30(33-19-25)22-6-8-24(9-7-22)32(13-2-14-32)35-31(39)40/h6-9,12,16,18-21,26,35H,1-5,10-11,13-15,17H2,(H,34,37)(H,39,40)
InChIKeyJYRSPBQGPICFCF-UHFFFAOYSA-N
MW572.73 g/mol
LogP6.63
Rot. Bonds8

About [1-[4-[5-[[2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid

[1-[4-[5-[[2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid (PubChem CID 121439263) has the molecular formula C32H36N4O4S and a molecular weight of 572.73 g/mol. Its IUPAC name is [1-[4-[5-[[2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[5-[[2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid
PubChem CID121439263
Molecular FormulaC32H36N4O4S
Molecular Weight572.73 g/mol
Exact Mass572.25
IUPAC Name[1-[4-[5-[[2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1(c2ccc(-c3ncc(NC(=O)CC4CCC(N5CCCC5=O)CC4)cc3-c3ccsc3)cc2)CCC1
InChIInChI=1S/C32H36N4O4S/c37-28(17-21-4-10-26(11-5-21)36-15-1-3-29(36)38)34-25-18-27(23-12-16-41-20-23)30(33-19-25)22-6-8-24(9-7-22)32(13-2-14-32)35-31(39)40/h6-9,12,16,18-21,26,35H,1-5,10-11,13-15,17H2,(H,34,37)(H,39,40)
InChIKeyJYRSPBQGPICFCF-UHFFFAOYSA-N
XLogP6.63
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [1-[4-[5-[[2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[5-[[2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-[5-[[2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid (CID 121439263) is [1-[4-[5-[[2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-[5-[[2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-[5-[[2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid is O=C(O)NC1(c2ccc(-c3ncc(NC(=O)CC4CCC(N5CCCC5=O)CC4)cc3-c3ccsc3)cc2)CCC1.
What is the InChIKey of [1-[4-[5-[[2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid?
The InChIKey is JYRSPBQGPICFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4S/c37-28(17-21-4-10-26(11-5-21)36-15-1-3-29(36)38)34-25-18-27(23-12-16-41-20-23)30(33-19-25)22-6-8-24(9-7-22)32(13-2-14-32)35-31(39)40/h6-9,12,16,18-21,26,35H,1-5,10-11,13-15,17H2,(H,34,37)(H,39,40).
What are the key properties of [1-[4-[5-[[2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid?
[1-[4-[5-[[2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 572.73 g/mol, XLogP of 6.63, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[5-[[2-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]acetyl]amino]-3-thiophen-3-yl-2-pyridinyl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 121439263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).