(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

C43H72N4O4S — CID 59539446

IUPAC(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
SMILESC=CC/C=C/N(C)C(=O)CCCCCCCC/C=C/[C@H](CCSC[C@@H](/C=C/CCCCCCCCC(=O)N(C)/C=C/CC=C)NC(C)=O)NC(C)=O
InChIInChI=1S/C43H72N4O4S/c1-7-9-27-34-46(5)42(50)31-25-21-17-13-11-15-19-23-29-40(44-38(3)48)33-36-52-37-41(45-39(4)49)30-24-20-16-12-14-18-22-26-32-43(51)47(6)35-28-10-8-2/h7-8,23-24,27-30,34-35,40-41H,1-2,9-22,25-26,31-33,36-37H2,3-6H3,(H,44,48)(H,45,49)/b29-23+,30-24+,34-27+,35-28+/t40-,41-/m1/s1
InChIKeyIJYWKRVRBBBXDV-NZQWRCOSSA-N
MW741.14 g/mol
LogP9.57
Rot. Bonds33

About (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

(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 (PubChem CID 59539446) has the molecular formula C43H72N4O4S and a molecular weight of 741.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59539446
Molecular FormulaC43H72N4O4S
Molecular Weight741.14 g/mol
Exact Mass740.53
IUPAC Name(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
SMILESC=CC/C=C/N(C)C(=O)CCCCCCCC/C=C/[C@H](CCSC[C@@H](/C=C/CCCCCCCCC(=O)N(C)/C=C/CC=C)NC(C)=O)NC(C)=O
InChIInChI=1S/C43H72N4O4S/c1-7-9-27-34-46(5)42(50)31-25-21-17-13-11-15-19-23-29-40(44-38(3)48)33-36-52-37-41(45-39(4)49)30-24-20-16-12-14-18-22-26-32-43(51)47(6)35-28-10-8-2/h7-8,23-24,27-30,34-35,40-41H,1-2,9-22,25-26,31-33,36-37H2,3-6H3,(H,44,48)(H,45,49)/b29-23+,30-24+,34-27+,35-28+/t40-,41-/m1/s1
InChIKeyIJYWKRVRBBBXDV-NZQWRCOSSA-N
XLogP9.57
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.14
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(E,12R)-12-acetamido-13-[[(E,2R)-2-acetamido-12-carboxydodec-3-enyl]disulfanyl]tridec-10-enoic acid
CID 25112295
(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)-2-acetamido-13-(methylamino)-13-oxotridec-3-enyl]disulfanyl]tridec-10-enamide
CID 118123945
trideca-9,12-dienoic acid
CID 140680246
N,N-dimethyldec-9-enamide;(E)-N,N-dimethyldodec-9-enamide;(E)-N,N-dimethyltetradec-9-enamide
CID 159955507
tetracosa-20,23-dien-10-one
CID 123873281
2-acetamidohexadeca-11,15-dien-3-yl acetate
CID 85194795
N,N-dimethylnon-6-enamide
CID 76781952
4-[methyl(undec-10-enoyl)amino]butanoic acid
CID 10016696
3-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]sulfanyl-N,N-dimethylpropanamide
CID 171420546
[(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate
CID 10807027
(3E)-N,N-dimethylhepta-3,6-dienamide
CID 88571457

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC/C=C/N(C)C(=O)CCCCCCCC/C=C/[C@H](CCSC[C@@H](/C=C/CCCCCCCCC(=O)N(C)/C=C/CC=C)NC(C)=O)NC(C)=O.
What is the InChIKey of (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?
The InChIKey is IJYWKRVRBBBXDV-NZQWRCOSSA-N. The full InChI is InChI=1S/C43H72N4O4S/c1-7-9-27-34-46(5)42(50)31-25-21-17-13-11-15-19-23-29-40(44-38(3)48)33-36-52-37-41(45-39(4)49)30-24-20-16-12-14-18-22-26-32-43(51)47(6)35-28-10-8-2/h7-8,23-24,27-30,34-35,40-41H,1-2,9-22,25-26,31-33,36-37H2,3-6H3,(H,44,48)(H,45,49)/b29-23+,30-24+,34-27+,35-28+/t40-,41-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 741.14 g/mol, XLogP of 9.57, 33 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59539446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).