N-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide

C28H32Cl6N2O8 — CID 99693766

IUPACN-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide
SMILESCC(=O)N[C@@H](c1ccc2c(c1)OCCOCCOc1cc([C@H](NC(C)=O)C(Cl)(Cl)Cl)ccc1OCCOCCO2)C(Cl)(Cl)Cl
InChIInChI=1S/C28H32Cl6N2O8/c1-17(37)35-25(27(29,30)31)19-3-5-21-23(15-19)43-13-9-40-10-14-44-24-16-20(26(28(32,33)34)36-18(2)38)4-6-22(24)42-12-8-39-7-11-41-21/h3-6,15-16,25-26H,7-14H2,1-2H3,(H,35,37)(H,36,38)/t25-,26-/m0/s1
InChIKeyRDUATVXGUFYFDR-UIOOFZCWSA-N
MW737.29 g/mol
LogP6.04
Rot. Bonds4

About N-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide

N-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide (PubChem CID 99693766) has the molecular formula C28H32Cl6N2O8 and a molecular weight of 737.29 g/mol. Its IUPAC name is N-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide
PubChem CID99693766
Molecular FormulaC28H32Cl6N2O8
Molecular Weight737.29 g/mol
Exact Mass734.03
IUPAC NameN-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide
SMILESCC(=O)N[C@@H](c1ccc2c(c1)OCCOCCOc1cc([C@H](NC(C)=O)C(Cl)(Cl)Cl)ccc1OCCOCCO2)C(Cl)(Cl)Cl
InChIInChI=1S/C28H32Cl6N2O8/c1-17(37)35-25(27(29,30)31)19-3-5-21-23(15-19)43-13-9-40-10-14-44-24-16-20(26(28(32,33)34)36-18(2)38)4-6-22(24)42-12-8-39-7-11-41-21/h3-6,15-16,25-26H,7-14H2,1-2H3,(H,35,37)(H,36,38)/t25-,26-/m0/s1
InChIKeyRDUATVXGUFYFDR-UIOOFZCWSA-N
XLogP6.04
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.29
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide with MolForge

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Related Compounds

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CID 8891323
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
N-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)acetamide
CID 3943211
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid
CID 116953198
2-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2,2-trifluoroethyl]benzamide
CID 51925040
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylbutan-2-yl]acetamide
CID 70249423
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methoxypropanamide
CID 115588112
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)ethanone
CID 3911959
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide?
The IUPAC name of N-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide (CID 99693766) is N-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide is CC(=O)N[C@@H](c1ccc2c(c1)OCCOCCOc1cc([C@H](NC(C)=O)C(Cl)(Cl)Cl)ccc1OCCOCCO2)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide?
The InChIKey is RDUATVXGUFYFDR-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H32Cl6N2O8/c1-17(37)35-25(27(29,30)31)19-3-5-21-23(15-19)43-13-9-40-10-14-44-24-16-20(26(28(32,33)34)36-18(2)38)4-6-22(24)42-12-8-39-7-11-41-21/h3-6,15-16,25-26H,7-14H2,1-2H3,(H,35,37)(H,36,38)/t25-,26-/m0/s1.
What are the key properties of N-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide?
N-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide has a molecular weight of 737.29 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide is sourced from PubChem (CID 99693766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).