N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-cyclohexyl-2-[[(Z)-2-ethenylsulfanylpent-2-enoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxamide

About N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-cyclohexyl-2-[[(Z)-2-ethenylsulfanylpent-2-enoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxamide

N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-cyclohexyl-2-[[(Z)-2-ethenylsulfanylpent-2-enoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 143363018) has the molecular formula C30H46N4O5S and a molecular weight of 574.79 g/mol. Its IUPAC name is N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-cyclohexyl-2-[[(Z)-2-ethenylsulfanylpent-2-enoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-cyclohexyl-2-[[(Z)-2-ethenylsulfanylpent-2-enoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID	143363018
Molecular Formula	C30H46N4O5S
Molecular Weight	574.79 g/mol
Exact Mass	574.32
IUPAC Name	N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-cyclohexyl-2-[[(Z)-2-ethenylsulfanylpent-2-enoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILES	C=CS/C(=C\CC)C(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)NC(CC1CCC1)C(C)=O)C1CCCCC1
InChI	InChI=1S/C30H46N4O5S/c1-4-11-25(40-5-2)29(38)33-27(22-14-7-6-8-15-22)30(39)31-19-26(36)34-17-10-16-24(34)28(37)32-23(20(3)35)18-21-12-9-13-21/h5,11,21-24,27H,2,4,6-10,12-19H2,1,3H3,(H,31,39)(H,32,37)(H,33,38)/b25-11-
InChIKey	YZOVKOLNIDDYDZ-GATIEOLUSA-N
XLogP	3.59
TPSA	124.68 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.79
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-cyclohexyl-2-[[(Z)-2-ethenylsulfanylpent-2-enoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-cyclohexyl-2-[[(Z)-2-ethenylsulfanylpent-2-enoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 143363018) is N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-cyclohexyl-2-[[(Z)-2-ethenylsulfanylpent-2-enoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-cyclohexyl-2-[[(Z)-2-ethenylsulfanylpent-2-enoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-cyclohexyl-2-[[(Z)-2-ethenylsulfanylpent-2-enoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxamide is C=CS/C(=C\CC)C(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)NC(CC1CCC1)C(C)=O)C1CCCCC1.

What is the InChIKey of N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-cyclohexyl-2-[[(Z)-2-ethenylsulfanylpent-2-enoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is YZOVKOLNIDDYDZ-GATIEOLUSA-N. The full InChI is InChI=1S/C30H46N4O5S/c1-4-11-25(40-5-2)29(38)33-27(22-14-7-6-8-15-22)30(39)31-19-26(36)34-17-10-16-24(34)28(37)32-23(20(3)35)18-21-12-9-13-21/h5,11,21-24,27H,2,4,6-10,12-19H2,1,3H3,(H,31,39)(H,32,37)(H,33,38)/b25-11-.

What are the key properties of N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-cyclohexyl-2-[[(Z)-2-ethenylsulfanylpent-2-enoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxamide?

N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-cyclohexyl-2-[[(Z)-2-ethenylsulfanylpent-2-enoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 574.79 g/mol, XLogP of 3.59, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclobutyl-3-oxobutan-2-yl)-1-[2-[[2-cyclohexyl-2-[[(Z)-2-ethenylsulfanylpent-2-enoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143363018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).