(12R)-12-acetamido-13-[[(2R)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]-N-methyltridec-10-enamide

C32H58N4O4S2 — CID 90896160

IUPAC(12R)-12-acetamido-13-[[(2R)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]-N-methyltridec-10-enamide
SMILESCNC(=O)CCCCCCCCC=C[C@H](CSSC[C@@H](C=CCCCCCCCCC(=O)NC)NC(C)=O)NC(C)=O
InChIInChI=1S/C32H58N4O4S2/c1-27(37)35-29(21-17-13-9-5-7-11-15-19-23-31(39)33-3)25-41-42-26-30(36-28(2)38)22-18-14-10-6-8-12-16-20-24-32(40)34-4/h17-18,21-22,29-30H,5-16,19-20,23-26H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t29-,30-/m1/s1
InChIKeyZVIGNQKHDHONEX-LOYHVIPDSA-N
MW626.97 g/mol
LogP6.22
Rot. Bonds27

About (12R)-12-acetamido-13-[[(2R)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]-N-methyltridec-10-enamide

(12R)-12-acetamido-13-[[(2R)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]-N-methyltridec-10-enamide (PubChem CID 90896160) has the molecular formula C32H58N4O4S2 and a molecular weight of 626.97 g/mol. Its IUPAC name is (12R)-12-acetamido-13-[[(2R)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]-N-methyltridec-10-enamide.

Molecular Properties

Compound Name(12R)-12-acetamido-13-[[(2R)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]-N-methyltridec-10-enamide
PubChem CID90896160
Molecular FormulaC32H58N4O4S2
Molecular Weight626.97 g/mol
Exact Mass626.39
IUPAC Name(12R)-12-acetamido-13-[[(2R)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]-N-methyltridec-10-enamide
SMILESCNC(=O)CCCCCCCCC=C[C@H](CSSC[C@@H](C=CCCCCCCCCC(=O)NC)NC(C)=O)NC(C)=O
InChIInChI=1S/C32H58N4O4S2/c1-27(37)35-29(21-17-13-9-5-7-11-15-19-23-31(39)33-3)25-41-42-26-30(36-28(2)38)22-18-14-10-6-8-12-16-20-24-32(40)34-4/h17-18,21-22,29-30H,5-16,19-20,23-26H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t29-,30-/m1/s1
InChIKeyZVIGNQKHDHONEX-LOYHVIPDSA-N
XLogP6.22
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.97
LogP ≤ 56.22
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

(E,12R)-12-acetamido-13-[[(E)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]tridec-10-enamide
CID 118123945
(E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-12-carboxydodec-3-enyl]disulfanyl]tridec-10-enoic acid
CID 25112295
methyl (E)-12-acetamido-13-methylsulfonyloxytridec-10-enoate
CID 118121795
N,N'-dimethylheptanediamide
CID 15166696
N-methyl-18-oxooctadecanamide
CID 145081820
(E)-10-(methylamino)-10-oxodec-4-enoic acid
CID 101108631
(9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide
CID 158414740
(Z)-N-methyldec-4-enamide
CID 151338477
N-methylheptacosanamide
CID 18175889
N-methylnonadecanamide
CID 2724821
N-methylundecanamide
CID 23297450
(5S)-5-acetamido-N-methyl-4-oxohexanamide
CID 118531983

Frequently Asked Questions

What is the IUPAC name of (12R)-12-acetamido-13-[[(2R)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]-N-methyltridec-10-enamide?
The IUPAC name of (12R)-12-acetamido-13-[[(2R)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]-N-methyltridec-10-enamide (CID 90896160) is (12R)-12-acetamido-13-[[(2R)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]-N-methyltridec-10-enamide.
What is the SMILES notation for (12R)-12-acetamido-13-[[(2R)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]-N-methyltridec-10-enamide?
The canonical SMILES for (12R)-12-acetamido-13-[[(2R)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]-N-methyltridec-10-enamide is CNC(=O)CCCCCCCCC=C[C@H](CSSC[C@@H](C=CCCCCCCCCC(=O)NC)NC(C)=O)NC(C)=O.
What is the InChIKey of (12R)-12-acetamido-13-[[(2R)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]-N-methyltridec-10-enamide?
The InChIKey is ZVIGNQKHDHONEX-LOYHVIPDSA-N. The full InChI is InChI=1S/C32H58N4O4S2/c1-27(37)35-29(21-17-13-9-5-7-11-15-19-23-31(39)33-3)25-41-42-26-30(36-28(2)38)22-18-14-10-6-8-12-16-20-24-32(40)34-4/h17-18,21-22,29-30H,5-16,19-20,23-26H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t29-,30-/m1/s1.
What are the key properties of (12R)-12-acetamido-13-[[(2R)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]-N-methyltridec-10-enamide?
(12R)-12-acetamido-13-[[(2R)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]-N-methyltridec-10-enamide has a molecular weight of 626.97 g/mol, XLogP of 6.22, 27 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-acetamido-13-[[(2R)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]-N-methyltridec-10-enamide is sourced from PubChem (CID 90896160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).