CID 159494480

C24H34N4O12S — CID 159494480

IUPAC—
SMILESN=S.O=C(O)/C=C\C(=O)NCCCCCC(=O)O.O=C(O)/C=C\C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H18N2O7.C10H15NO5.HNS/c17-10(5-8-13(20)21)15-9-3-1-2-4-14(22)23-16-11(18)6-7-12(16)19;12-8(5-6-10(15)16)11-7-3-1-2-4-9(13)14;1-2/h5,8H,1-4,6-7,9H2,(H,15,17)(H,20,21);5-6H,1-4,7H2,(H,11,12)(H,13,14)(H,15,16);1H/b8-5-;6-5-;
InChIKeyLYPMXAJMZMPTAL-RDQULEHFSA-N
MW602.62 g/mol
LogP0.60
Rot. Bonds17

About CID 159494480

CID 159494480 (PubChem CID 159494480) has the molecular formula C24H34N4O12S and a molecular weight of 602.62 g/mol.

Molecular Properties

Compound NameCID 159494480
PubChem CID159494480
Molecular FormulaC24H34N4O12S
Molecular Weight602.62 g/mol
Exact Mass602.19
IUPAC Name—
SMILESN=S.O=C(O)/C=C\C(=O)NCCCCCC(=O)O.O=C(O)/C=C\C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C14H18N2O7.C10H15NO5.HNS/c17-10(5-8-13(20)21)15-9-3-1-2-4-14(22)23-16-11(18)6-7-12(16)19;12-8(5-6-10(15)16)11-7-3-1-2-4-9(13)14;1-2/h5,8H,1-4,6-7,9H2,(H,15,17)(H,20,21);5-6H,1-4,7H2,(H,11,12)(H,13,14)(H,15,16);1H/b8-5-;6-5-;
InChIKeyLYPMXAJMZMPTAL-RDQULEHFSA-N
XLogP0.60
TPSA257.63 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 50.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

LC-Smph
CID 88583227
(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid
CID 146387476
(Z)-4-[[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid
CID 156509902
6-Aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 157185949
6-Aminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate;6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
CID 157699640
6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexanoic acid;6-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 159097501
(2,5-dioxopyrrolidin-1-yl) 6-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]hexanoate;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;iodomethane
CID 159410022
6-[[(Z)-3-carboxyprop-2-enoyl]amino]hexanoic acid;(Z)-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]-4-oxobut-2-enoic acid;ethane;methanol
CID 161932457

Frequently Asked Questions

What is the IUPAC name of CID 159494480?
The IUPAC name of CID 159494480 (CID 159494480) is not available.
What is the SMILES notation for CID 159494480?
The canonical SMILES for CID 159494480 is N=S.O=C(O)/C=C\C(=O)NCCCCCC(=O)O.O=C(O)/C=C\C(=O)NCCCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of CID 159494480?
The InChIKey is LYPMXAJMZMPTAL-RDQULEHFSA-N. The full InChI is InChI=1S/C14H18N2O7.C10H15NO5.HNS/c17-10(5-8-13(20)21)15-9-3-1-2-4-14(22)23-16-11(18)6-7-12(16)19;12-8(5-6-10(15)16)11-7-3-1-2-4-9(13)14;1-2/h5,8H,1-4,6-7,9H2,(H,15,17)(H,20,21);5-6H,1-4,7H2,(H,11,12)(H,13,14)(H,15,16);1H/b8-5-;6-5-;.
What are the key properties of CID 159494480?
CID 159494480 has a molecular weight of 602.62 g/mol, XLogP of 0.60, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159494480 is sourced from PubChem (CID 159494480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).