benzene;buta-1,3-diene;2-cyclohexyl-2-[3-[[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C42H61N3O2S — CID 142021756

IUPACbenzene;buta-1,3-diene;2-cyclohexyl-2-[3-[[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESC=C(SC=C(C)C)N(CCc1ccccc1)C1CCN(CC2CCN(C(C(=O)O)C3CCCCC3)C2)CC1.C=CC=C.c1ccccc1
InChIInChI=1S/C32H49N3O2S.C6H6.C4H6/c1-25(2)24-38-26(3)35(21-15-27-10-6-4-7-11-27)30-16-18-33(19-17-30)22-28-14-20-34(23-28)31(32(36)37)29-12-8-5-9-13-29;1-2-4-6-5-3-1;1-3-4-2/h4,6-7,10-11,24,28-31H,3,5,8-9,12-23H2,1-2H3,(H,36,37);1-6H;3-4H,1-2H2
InChIKeyKCOYYPPZHRPSMJ-UHFFFAOYSA-N
MW672.04 g/mol
LogP9.52
Rot. Bonds13

About benzene;buta-1,3-diene;2-cyclohexyl-2-[3-[[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

benzene;buta-1,3-diene;2-cyclohexyl-2-[3-[[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 142021756) has the molecular formula C42H61N3O2S and a molecular weight of 672.04 g/mol. Its IUPAC name is benzene;buta-1,3-diene;2-cyclohexyl-2-[3-[[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Namebenzene;buta-1,3-diene;2-cyclohexyl-2-[3-[[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
PubChem CID142021756
Molecular FormulaC42H61N3O2S
Molecular Weight672.04 g/mol
Exact Mass671.45
IUPAC Namebenzene;buta-1,3-diene;2-cyclohexyl-2-[3-[[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESC=C(SC=C(C)C)N(CCc1ccccc1)C1CCN(CC2CCN(C(C(=O)O)C3CCCCC3)C2)CC1.C=CC=C.c1ccccc1
InChIInChI=1S/C32H49N3O2S.C6H6.C4H6/c1-25(2)24-38-26(3)35(21-15-27-10-6-4-7-11-27)30-16-18-33(19-17-30)22-28-14-20-34(23-28)31(32(36)37)29-12-8-5-9-13-29;1-2-4-6-5-3-1;1-3-4-2/h4,6-7,10-11,24,28-31H,3,5,8-9,12-23H2,1-2H3,(H,36,37);1-6H;3-4H,1-2H2
InChIKeyKCOYYPPZHRPSMJ-UHFFFAOYSA-N
XLogP9.52
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.04
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;buta-1,3-diene;2-cyclohexyl-2-[3-[[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of benzene;buta-1,3-diene;2-cyclohexyl-2-[3-[[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 142021756) is benzene;buta-1,3-diene;2-cyclohexyl-2-[3-[[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for benzene;buta-1,3-diene;2-cyclohexyl-2-[3-[[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for benzene;buta-1,3-diene;2-cyclohexyl-2-[3-[[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is C=C(SC=C(C)C)N(CCc1ccccc1)C1CCN(CC2CCN(C(C(=O)O)C3CCCCC3)C2)CC1.C=CC=C.c1ccccc1.
What is the InChIKey of benzene;buta-1,3-diene;2-cyclohexyl-2-[3-[[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is KCOYYPPZHRPSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3O2S.C6H6.C4H6/c1-25(2)24-38-26(3)35(21-15-27-10-6-4-7-11-27)30-16-18-33(19-17-30)22-28-14-20-34(23-28)31(32(36)37)29-12-8-5-9-13-29;1-2-4-6-5-3-1;1-3-4-2/h4,6-7,10-11,24,28-31H,3,5,8-9,12-23H2,1-2H3,(H,36,37);1-6H;3-4H,1-2H2.
What are the key properties of benzene;buta-1,3-diene;2-cyclohexyl-2-[3-[[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
benzene;buta-1,3-diene;2-cyclohexyl-2-[3-[[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 672.04 g/mol, XLogP of 9.52, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;buta-1,3-diene;2-cyclohexyl-2-[3-[[4-[1-(2-methylprop-1-enylsulfanyl)ethenyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 142021756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).