(2S)-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3-methyl-2-(prop-2-ynoylamino)butanamide

C22H37ClN2O3Si — CID 91867805

IUPAC(2S)-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3-methyl-2-(prop-2-ynoylamino)butanamide
SMILESC#CC(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C22H37ClN2O3Si/c1-10-19(26)25-20(16(2)3)21(27)24-15-11-12-18(14-13-17(4)23)28-29(8,9)22(5,6)7/h1,11,13,15-16,18,20H,12,14H2,2-9H3,(H,24,27)(H,25,26)/b15-11-,17-13+/t18-,20+/m1/s1
InChIKeyPGFNAQBXFASXHP-RWQJTDPYSA-N
MW441.09 g/mol
LogP4.70
Rot. Bonds10

About (2S)-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3-methyl-2-(prop-2-ynoylamino)butanamide

(2S)-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3-methyl-2-(prop-2-ynoylamino)butanamide (PubChem CID 91867805) has the molecular formula C22H37ClN2O3Si and a molecular weight of 441.09 g/mol. Its IUPAC name is (2S)-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3-methyl-2-(prop-2-ynoylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3-methyl-2-(prop-2-ynoylamino)butanamide
PubChem CID91867805
Molecular FormulaC22H37ClN2O3Si
Molecular Weight441.09 g/mol
Exact Mass440.23
IUPAC Name(2S)-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3-methyl-2-(prop-2-ynoylamino)butanamide
SMILESC#CC(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C22H37ClN2O3Si/c1-10-19(26)25-20(16(2)3)21(27)24-15-11-12-18(14-13-17(4)23)28-29(8,9)22(5,6)7/h1,11,13,15-16,18,20H,12,14H2,2-9H3,(H,24,27)(H,25,26)/b15-11-,17-13+/t18-,20+/m1/s1
InChIKeyPGFNAQBXFASXHP-RWQJTDPYSA-N
XLogP4.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.09
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3-methyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide
CID 58139566
(2S)-N-[(1Z,4S,6Z)-4-[tert-butyl(dimethyl)silyl]oxyocta-1,6-dienyl]-2,3,3-trimethylbutanamide
CID 88857389
(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
(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
(3S,6Z,9R,11E)-3-amino-9-[tert-butyl(dimethyl)silyl]oxy-12-chloro-2-methyltrideca-6,11-dien-4-one
CID 58139601
2-amino-N-[(1Z,6E)-7-chloro-4-methoxyocta-1,6-dienyl]-3,3-dimethylbutanamide
CID 144749541
(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
(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
(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
(2S)-N-[(1Z,4S,6Z)-4-hydroxyocta-1,6-dienyl]-3,3-dimethyl-2-(prop-2-ynoylamino)butanamide
CID 88976145
[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
(10S)-N-[(2S)-1-[[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-10-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-8-methylundeca-6,8-dien-4-ynamide
CID 123840587

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3-methyl-2-(prop-2-ynoylamino)butanamide?
The IUPAC name of (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) is (2S)-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3-methyl-2-(prop-2-ynoylamino)butanamide.
What is the SMILES notation for (2S)-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3-methyl-2-(prop-2-ynoylamino)butanamide?
The canonical SMILES for (2S)-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3-methyl-2-(prop-2-ynoylamino)butanamide is C#CC(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)O[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of (2S)-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3-methyl-2-(prop-2-ynoylamino)butanamide?
The InChIKey is PGFNAQBXFASXHP-RWQJTDPYSA-N. The full InChI is InChI=1S/C22H37ClN2O3Si/c1-10-19(26)25-20(16(2)3)21(27)24-15-11-12-18(14-13-17(4)23)28-29(8,9)22(5,6)7/h1,11,13,15-16,18,20H,12,14H2,2-9H3,(H,24,27)(H,25,26)/b15-11-,17-13+/t18-,20+/m1/s1.
What are the key properties of (2S)-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3-methyl-2-(prop-2-ynoylamino)butanamide?
(2S)-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3-methyl-2-(prop-2-ynoylamino)butanamide has a molecular weight of 441.09 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]-3-methyl-2-(prop-2-ynoylamino)butanamide is sourced from PubChem (CID 91867805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).