ethane;ethyl 2-[[2-[[(Z)-1-(dimethylamino)-2-methyl-1-oxopentadec-4-en-8-yl]oxycarbonylamino]-4-methylpentanoyl]amino]acetate

C31H59N3O6 — CID 156857901

IUPACethane;ethyl 2-[[2-[[(Z)-1-(dimethylamino)-2-methyl-1-oxopentadec-4-en-8-yl]oxycarbonylamino]-4-methylpentanoyl]amino]acetate
SMILESCC.CCCCCCCC(CC/C=C\CC(C)C(=O)N(C)C)OC(=O)NC(CC(C)C)C(=O)NCC(=O)OCC
InChIInChI=1S/C29H53N3O6.C2H6/c1-8-10-11-12-15-18-24(19-16-13-14-17-23(5)28(35)32(6)7)38-29(36)31-25(20-22(3)4)27(34)30-21-26(33)37-9-2;1-2/h13-14,22-25H,8-12,15-21H2,1-7H3,(H,30,34)(H,31,36);1-2H3/b14-13-;
InChIKeyKYCPEUJOAWTRNT-HPWRNOGASA-N
MW569.83 g/mol
LogP6.01
Rot. Bonds20

About ethane;ethyl 2-[[2-[[(Z)-1-(dimethylamino)-2-methyl-1-oxopentadec-4-en-8-yl]oxycarbonylamino]-4-methylpentanoyl]amino]acetate

ethane;ethyl 2-[[2-[[(Z)-1-(dimethylamino)-2-methyl-1-oxopentadec-4-en-8-yl]oxycarbonylamino]-4-methylpentanoyl]amino]acetate (PubChem CID 156857901) has the molecular formula C31H59N3O6 and a molecular weight of 569.83 g/mol. Its IUPAC name is ethane;ethyl 2-[[2-[[(Z)-1-(dimethylamino)-2-methyl-1-oxopentadec-4-en-8-yl]oxycarbonylamino]-4-methylpentanoyl]amino]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[[2-[[(Z)-1-(dimethylamino)-2-methyl-1-oxopentadec-4-en-8-yl]oxycarbonylamino]-4-methylpentanoyl]amino]acetate
PubChem CID156857901
Molecular FormulaC31H59N3O6
Molecular Weight569.83 g/mol
Exact Mass569.44
IUPAC Nameethane;ethyl 2-[[2-[[(Z)-1-(dimethylamino)-2-methyl-1-oxopentadec-4-en-8-yl]oxycarbonylamino]-4-methylpentanoyl]amino]acetate
SMILESCC.CCCCCCCC(CC/C=C\CC(C)C(=O)N(C)C)OC(=O)NC(CC(C)C)C(=O)NCC(=O)OCC
InChIInChI=1S/C29H53N3O6.C2H6/c1-8-10-11-12-15-18-24(19-16-13-14-17-23(5)28(35)32(6)7)38-29(36)31-25(20-22(3)4)27(34)30-21-26(33)37-9-2;1-2/h13-14,22-25H,8-12,15-21H2,1-7H3,(H,30,34)(H,31,36);1-2H3/b14-13-;
InChIKeyKYCPEUJOAWTRNT-HPWRNOGASA-N
XLogP6.01
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.83
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;ethyl 2-[[2-[[(Z)-1-(dimethylamino)-2-methyl-1-oxopentadec-4-en-8-yl]oxycarbonylamino]-4-methylpentanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[[(2S)-2-(dodec-1-en-5-yloxycarbonylamino)-4-methylpentanoyl]amino]-4-(methylcarbamoyl)hept-6-enoate
CID 156858074
ethyl 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 14236920
pentadecan-6-yl N-propan-2-ylcarbamate
CID 87949902
ethyl 12-octadec-9-enoyloxyoctadecanoate
CID 91498205
ethyl (Z)-3-hydroxyoctadec-9-enoate
CID 169441967
heptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate
CID 123444717
icos-13-en-10-yl acetate
CID 175361590
[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
bis[(Z)-tetracos-6-en-10-yl] 2-(methylamino)pentanedioate
CID 176974973
tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 135363955
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[[2-[[(Z)-1-(dimethylamino)-2-methyl-1-oxopentadec-4-en-8-yl]oxycarbonylamino]-4-methylpentanoyl]amino]acetate?
The IUPAC name of ethane;ethyl 2-[[2-[[(Z)-1-(dimethylamino)-2-methyl-1-oxopentadec-4-en-8-yl]oxycarbonylamino]-4-methylpentanoyl]amino]acetate (CID 156857901) is ethane;ethyl 2-[[2-[[(Z)-1-(dimethylamino)-2-methyl-1-oxopentadec-4-en-8-yl]oxycarbonylamino]-4-methylpentanoyl]amino]acetate.
What is the SMILES notation for ethane;ethyl 2-[[2-[[(Z)-1-(dimethylamino)-2-methyl-1-oxopentadec-4-en-8-yl]oxycarbonylamino]-4-methylpentanoyl]amino]acetate?
The canonical SMILES for ethane;ethyl 2-[[2-[[(Z)-1-(dimethylamino)-2-methyl-1-oxopentadec-4-en-8-yl]oxycarbonylamino]-4-methylpentanoyl]amino]acetate is CC.CCCCCCCC(CC/C=C\CC(C)C(=O)N(C)C)OC(=O)NC(CC(C)C)C(=O)NCC(=O)OCC.
What is the InChIKey of ethane;ethyl 2-[[2-[[(Z)-1-(dimethylamino)-2-methyl-1-oxopentadec-4-en-8-yl]oxycarbonylamino]-4-methylpentanoyl]amino]acetate?
The InChIKey is KYCPEUJOAWTRNT-HPWRNOGASA-N. The full InChI is InChI=1S/C29H53N3O6.C2H6/c1-8-10-11-12-15-18-24(19-16-13-14-17-23(5)28(35)32(6)7)38-29(36)31-25(20-22(3)4)27(34)30-21-26(33)37-9-2;1-2/h13-14,22-25H,8-12,15-21H2,1-7H3,(H,30,34)(H,31,36);1-2H3/b14-13-;.
What are the key properties of ethane;ethyl 2-[[2-[[(Z)-1-(dimethylamino)-2-methyl-1-oxopentadec-4-en-8-yl]oxycarbonylamino]-4-methylpentanoyl]amino]acetate?
ethane;ethyl 2-[[2-[[(Z)-1-(dimethylamino)-2-methyl-1-oxopentadec-4-en-8-yl]oxycarbonylamino]-4-methylpentanoyl]amino]acetate has a molecular weight of 569.83 g/mol, XLogP of 6.01, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[[2-[[(Z)-1-(dimethylamino)-2-methyl-1-oxopentadec-4-en-8-yl]oxycarbonylamino]-4-methylpentanoyl]amino]acetate is sourced from PubChem (CID 156857901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).