(E,12R)-12-acetamido-13-[[(E)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]tridec-10-enamide

C31H56N4O4S2 — CID 118123945

IUPAC(E,12R)-12-acetamido-13-[[(E)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]tridec-10-enamide
SMILESCNC(=O)CCCCCCCC/C=C/C(CSSC[C@@H](/C=C/CCCCCCCCC(N)=O)NC(C)=O)NC(C)=O
InChIInChI=1S/C31H56N4O4S2/c1-26(36)34-28(20-16-12-8-4-6-10-14-18-22-30(32)38)24-40-41-25-29(35-27(2)37)21-17-13-9-5-7-11-15-19-23-31(39)33-3/h16-17,20-21,28-29H,4-15,18-19,22-25H2,1-3H3,(H2,32,38)(H,33,39)(H,34,36)(H,35,37)/b20-16+,21-17+/t28-,29?/m1/s1
InChIKeyDZOBNKXNPQWUDR-QKYNDLBASA-N
MW612.95 g/mol
LogP5.96
Rot. Bonds27

About (E,12R)-12-acetamido-13-[[(E)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]tridec-10-enamide

(E,12R)-12-acetamido-13-[[(E)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]tridec-10-enamide (PubChem CID 118123945) has the molecular formula C31H56N4O4S2 and a molecular weight of 612.95 g/mol. Its IUPAC name is (E,12R)-12-acetamido-13-[[(E)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]tridec-10-enamide.

Molecular Properties

Compound Name(E,12R)-12-acetamido-13-[[(E)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]tridec-10-enamide
PubChem CID118123945
Molecular FormulaC31H56N4O4S2
Molecular Weight612.95 g/mol
Exact Mass612.37
IUPAC Name(E,12R)-12-acetamido-13-[[(E)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]tridec-10-enamide
SMILESCNC(=O)CCCCCCCC/C=C/C(CSSC[C@@H](/C=C/CCCCCCCCC(N)=O)NC(C)=O)NC(C)=O
InChIInChI=1S/C31H56N4O4S2/c1-26(36)34-28(20-16-12-8-4-6-10-14-18-22-30(32)38)24-40-41-25-29(35-27(2)37)21-17-13-9-5-7-11-15-19-23-31(39)33-3/h16-17,20-21,28-29H,4-15,18-19,22-25H2,1-3H3,(H2,32,38)(H,33,39)(H,34,36)(H,35,37)/b20-16+,21-17+/t28-,29?/m1/s1
InChIKeyDZOBNKXNPQWUDR-QKYNDLBASA-N
XLogP5.96
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.95
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(12R)-12-acetamido-13-[[(2R)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]-N-methyltridec-10-enamide
CID 90896160
(E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-12-carboxydodec-3-enyl]disulfanyl]tridec-10-enoic acid
CID 25112295
hentetraconta-10,31-dienediamide
CID 175604494
dopentaconta-13,39-dienediamide
CID 154089546
(E)-hexadec-8-enediamide
CID 21140246
N,N'-dimethylheptanediamide
CID 15166696
(E,12S)-12-acetamido-14-[(E,2R)-2-acetamido-13-[methyl-[(1E)-penta-1,4-dienyl]amino]-13-oxotridec-3-enyl]sulfanyl-N-methyl-N-[(1E)-penta-1,4-dienyl]tetradec-10-enamide
CID 59539446
(Z)-non-7-enamide
CID 5365368
icosa-8,12-dienediamide
CID 154110661
N-methyl-18-oxooctadecanamide
CID 145081820
(Z)-N-ethyldocos-13-enamide;(Z)-octadec-9-enamide
CID 175513367
(E)-10-(methylamino)-10-oxodec-4-enoic acid
CID 101108631

Frequently Asked Questions

What is the IUPAC name of (E,12R)-12-acetamido-13-[[(E)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]tridec-10-enamide?
The IUPAC name of (E,12R)-12-acetamido-13-[[(E)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]tridec-10-enamide (CID 118123945) is (E,12R)-12-acetamido-13-[[(E)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]tridec-10-enamide.
What is the SMILES notation for (E,12R)-12-acetamido-13-[[(E)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]tridec-10-enamide?
The canonical SMILES for (E,12R)-12-acetamido-13-[[(E)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]tridec-10-enamide is CNC(=O)CCCCCCCC/C=C/C(CSSC[C@@H](/C=C/CCCCCCCCC(N)=O)NC(C)=O)NC(C)=O.
What is the InChIKey of (E,12R)-12-acetamido-13-[[(E)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]tridec-10-enamide?
The InChIKey is DZOBNKXNPQWUDR-QKYNDLBASA-N. The full InChI is InChI=1S/C31H56N4O4S2/c1-26(36)34-28(20-16-12-8-4-6-10-14-18-22-30(32)38)24-40-41-25-29(35-27(2)37)21-17-13-9-5-7-11-15-19-23-31(39)33-3/h16-17,20-21,28-29H,4-15,18-19,22-25H2,1-3H3,(H2,32,38)(H,33,39)(H,34,36)(H,35,37)/b20-16+,21-17+/t28-,29?/m1/s1.
What are the key properties of (E,12R)-12-acetamido-13-[[(E)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]tridec-10-enamide?
(E,12R)-12-acetamido-13-[[(E)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]tridec-10-enamide has a molecular weight of 612.95 g/mol, XLogP of 5.96, 27 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,12R)-12-acetamido-13-[[(E)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]tridec-10-enamide is sourced from PubChem (CID 118123945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).