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

C25H30N2O8 — CID 139585682

IUPAC(2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-1-carboxy-2-methylpropyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid
SMILESCC(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/C25H30N2O8/c1-18(2)23(25(34)35)27-21(29)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20(28)26-19(24(32)33)17-22(30)31/h3-16,18-19,23H,17H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33)(H,34,35)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+/t19-,23-/m0/s1
InChIKeyTWBJULYXAIUUEZ-JPNMULMZSA-N
MW486.52 g/mol
LogP2.15
Rot. Bonds15

About (2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-1-carboxy-2-methylpropyl]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)-1-carboxy-2-methylpropyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid (PubChem CID 139585682) has the molecular formula C25H30N2O8 and a molecular weight of 486.52 g/mol. Its IUPAC name is (2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-1-carboxy-2-methylpropyl]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)-1-carboxy-2-methylpropyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid
PubChem CID139585682
Molecular FormulaC25H30N2O8
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Name(2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-1-carboxy-2-methylpropyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid
SMILESCC(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/C25H30N2O8/c1-18(2)23(25(34)35)27-21(29)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20(28)26-19(24(32)33)17-22(30)31/h3-16,18-19,23H,17H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33)(H,34,35)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+/t19-,23-/m0/s1
InChIKeyTWBJULYXAIUUEZ-JPNMULMZSA-N
XLogP2.15
TPSA170.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.15
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)-1-carboxy-2-methylpropyl]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)-1-carboxy-2-methylpropyl]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)-1-carboxy-2-methylpropyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid (CID 139585682) is (2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-1-carboxy-2-methylpropyl]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)-1-carboxy-2-methylpropyl]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)-1-carboxy-2-methylpropyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid is CC(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)-1-carboxy-2-methylpropyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid?
The InChIKey is TWBJULYXAIUUEZ-JPNMULMZSA-N. The full InChI is InChI=1S/C25H30N2O8/c1-18(2)23(25(34)35)27-21(29)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20(28)26-19(24(32)33)17-22(30)31/h3-16,18-19,23H,17H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33)(H,34,35)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+/t19-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2E,4E,6E,8E,10E,12E,14E)-16-[[(1S)-1-carboxy-2-methylpropyl]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)-1-carboxy-2-methylpropyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid has a molecular weight of 486.52 g/mol, XLogP of 2.15, 15 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)-1-carboxy-2-methylpropyl]amino]-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoyl]amino]butanedioic acid is sourced from PubChem (CID 139585682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).