(2Z,4Z,6E)-N-[(2S)-1-[[(1Z,4S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-phenylocta-2,4,6-trienamide

C35H53ClN2O3Si — CID 140556307

IUPAC(2Z,4Z,6E)-N-[(2S)-1-[[(1Z,4S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-phenylocta-2,4,6-trienamide
SMILESC/C(Cl)=C\C[C@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/Cc1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H53ClN2O3Si/c1-27(22-24-29-18-12-11-13-19-29)17-14-15-21-31(39)38-32(34(3,4)5)33(40)37-26-16-20-30(25-23-28(2)36)41-42(9,10)35(6,7)8/h11-19,21-23,26,30,32H,20,24-25H2,1-10H3,(H,37,40)(H,38,39)/b17-14-,21-15-,26-16-,27-22+,28-23+/t30-,32+/m0/s1
InChIKeyAKDBOONQKKKHEY-SREBODNISA-N
MW613.36 g/mol
LogP8.76
Rot. Bonds14

About (2Z,4Z,6E)-N-[(2S)-1-[[(1Z,4S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-phenylocta-2,4,6-trienamide

(2Z,4Z,6E)-N-[(2S)-1-[[(1Z,4S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-phenylocta-2,4,6-trienamide (PubChem CID 140556307) has the molecular formula C35H53ClN2O3Si and a molecular weight of 613.36 g/mol. Its IUPAC name is (2Z,4Z,6E)-N-[(2S)-1-[[(1Z,4S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-phenylocta-2,4,6-trienamide.

Molecular Properties

Compound Name(2Z,4Z,6E)-N-[(2S)-1-[[(1Z,4S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-phenylocta-2,4,6-trienamide
PubChem CID140556307
Molecular FormulaC35H53ClN2O3Si
Molecular Weight613.36 g/mol
Exact Mass612.35
IUPAC Name(2Z,4Z,6E)-N-[(2S)-1-[[(1Z,4S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-phenylocta-2,4,6-trienamide
SMILESC/C(Cl)=C\C[C@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/Cc1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H53ClN2O3Si/c1-27(22-24-29-18-12-11-13-19-29)17-14-15-21-31(39)38-32(34(3,4)5)33(40)37-26-16-20-30(25-23-28(2)36)41-42(9,10)35(6,7)8/h11-19,21-23,26,30,32H,20,24-25H2,1-10H3,(H,37,40)(H,38,39)/b17-14-,21-15-,26-16-,27-22+,28-23+/t30-,32+/m0/s1
InChIKeyAKDBOONQKKKHEY-SREBODNISA-N
XLogP8.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.36
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z,4Z,6E)-N-[(2S)-1-[[(1Z,4S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-phenylocta-2,4,6-trienamide with MolForge

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Related Compounds

(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
CID 58139578
(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
CID 88857360
(2E,4Z,6E)-N-[1-[[(1Z,6E)-4-aminooxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienamide
CID 144749534
(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-propan-2-yloxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
CID 121324044
(2S)-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3-methyl-2-(prop-2-ynoylamino)butanamide
CID 91867805
[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-phenylcarbamate
CID 24800432
[(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(6-hydroxy-5-methoxy-3,6-dihydro-2H-pyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate
CID 143824451
[(1Z,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate
CID 163989031
[7-chloro-1-[[2-[(9,13-dihydroxy-12-methoxy-6,8-dimethyltrideca-2,4,6,11-tetraenoyl)amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate
CID 75297893
(2S)-2-amino-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3,3-dimethylbutanamide;(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoic acid
CID 158285954
[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate
CID 121324061
(E)-N-[(3S,6Z,9R,11E)-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2,2-dimethyl-4-oxotrideca-6,11-dien-3-yl]pent-2-en-4-ynamide
CID 58139641

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6E)-N-[(2S)-1-[[(1Z,4S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-phenylocta-2,4,6-trienamide?
The IUPAC name of (2Z,4Z,6E)-N-[(2S)-1-[[(1Z,4S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-phenylocta-2,4,6-trienamide (CID 140556307) is (2Z,4Z,6E)-N-[(2S)-1-[[(1Z,4S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-phenylocta-2,4,6-trienamide.
What is the SMILES notation for (2Z,4Z,6E)-N-[(2S)-1-[[(1Z,4S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-phenylocta-2,4,6-trienamide?
The canonical SMILES for (2Z,4Z,6E)-N-[(2S)-1-[[(1Z,4S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-phenylocta-2,4,6-trienamide is C/C(Cl)=C\C[C@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/Cc1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2Z,4Z,6E)-N-[(2S)-1-[[(1Z,4S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-phenylocta-2,4,6-trienamide?
The InChIKey is AKDBOONQKKKHEY-SREBODNISA-N. The full InChI is InChI=1S/C35H53ClN2O3Si/c1-27(22-24-29-18-12-11-13-19-29)17-14-15-21-31(39)38-32(34(3,4)5)33(40)37-26-16-20-30(25-23-28(2)36)41-42(9,10)35(6,7)8/h11-19,21-23,26,30,32H,20,24-25H2,1-10H3,(H,37,40)(H,38,39)/b17-14-,21-15-,26-16-,27-22+,28-23+/t30-,32+/m0/s1.
What are the key properties of (2Z,4Z,6E)-N-[(2S)-1-[[(1Z,4S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-phenylocta-2,4,6-trienamide?
(2Z,4Z,6E)-N-[(2S)-1-[[(1Z,4S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-phenylocta-2,4,6-trienamide has a molecular weight of 613.36 g/mol, XLogP of 8.76, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6E)-N-[(2S)-1-[[(1Z,4S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-phenylocta-2,4,6-trienamide is sourced from PubChem (CID 140556307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).