(2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid

C26H32N2O8 — CID 100927521

IUPAC(2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid
SMILESCC[C@H](C)[C@H](NC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C26H32N2O8/c1-3-19(2)24(26(35)36)28-22(30)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(29)27-20(25(33)34)18-23(31)32/h4-17,19-20,24H,3,18H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,35,36)/b5-4+,8-6+,9-7+,12-10+,13-11+,16-14+,17-15+/t19-,20-,24-/m0/s1
InChIKeyOTBWMESMPGYGIA-GHHGTSARSA-N
MW500.55 g/mol
LogP2.54
Rot. Bonds16

About (2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid

(2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid (PubChem CID 100927521) has the molecular formula C26H32N2O8 and a molecular weight of 500.55 g/mol. Its IUPAC name is (2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid
PubChem CID100927521
Molecular FormulaC26H32N2O8
Molecular Weight500.55 g/mol
Exact Mass500.22
IUPAC Name(2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid
SMILESCC[C@H](C)[C@H](NC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C26H32N2O8/c1-3-19(2)24(26(35)36)28-22(30)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(29)27-20(25(33)34)18-23(31)32/h4-17,19-20,24H,3,18H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,35,36)/b5-4+,8-6+,9-7+,12-10+,13-11+,16-14+,17-15+/t19-,20-,24-/m0/s1
InChIKeyOTBWMESMPGYGIA-GHHGTSARSA-N
XLogP2.54
TPSA170.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid (CID 100927521) is (2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid is CC[C@H](C)[C@H](NC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid?
The InChIKey is OTBWMESMPGYGIA-GHHGTSARSA-N. The full InChI is InChI=1S/C26H32N2O8/c1-3-19(2)24(26(35)36)28-22(30)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(29)27-20(25(33)34)18-23(31)32/h4-17,19-20,24H,3,18H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)(H,35,36)/b5-4+,8-6+,9-7+,12-10+,13-11+,16-14+,17-15+/t19-,20-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid?
(2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid has a molecular weight of 500.55 g/mol, XLogP of 2.54, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid is sourced from PubChem (CID 100927521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).