N-[(1Z)-buta-1,3-dienyl]-N'-[[(3S,17E)-17-ethenyl-3,15-dimethyl-6-methylidene-9,12-dioxo-18-[(Z)-prop-1-enyl]-1-oxa-4,7,10,13-tetrazacyclooctadec-17-en-11-yl]methyl]ethanimidamide;ethane;1-fluoro-3-methylbenzene;propane

C43H73FN6O3 — CID 143643064

IUPACN-[(1Z)-buta-1,3-dienyl]-N'-[[(3S,17E)-17-ethenyl-3,15-dimethyl-6-methylidene-9,12-dioxo-18-[(Z)-prop-1-enyl]-1-oxa-4,7,10,13-tetrazacyclooctadec-17-en-11-yl]methyl]ethanimidamide;ethane;1-fluoro-3-methylbenzene;propane
SMILESC=C/C=C\N/C(C)=N/CC1NC(=O)CNC(=C)CN[C@@H](C)COC(/C=C\C)=C(/C=C)CC(C)CNC1=O.CC.CCC.CCC.Cc1cccc(F)c1
InChIInChI=1S/C28H44N6O3.C7H7F.2C3H8.C2H6/c1-8-11-13-29-23(7)32-17-25-28(36)33-15-20(4)14-24(10-3)26(12-9-2)37-19-22(6)30-16-21(5)31-18-27(35)34-25;1-6-3-2-4-7(8)5-6;2*1-3-2;1-2/h8-13,20,22,25,30-31H,1,3,5,14-19H2,2,4,6-7H3,(H,29,32)(H,33,36)(H,34,35);2-5H,1H3;2*3H2,1-2H3;1-2H3/b12-9-,13-11-,26-24-;;;;/t20?,22-,25?;;;;/m0..../s1
InChIKeyOVMXZYMAMWOBTR-ONCPOHBVSA-N
MW741.09 g/mol
LogP8.44
Rot. Bonds6

About N-[(1Z)-buta-1,3-dienyl]-N'-[[(3S,17E)-17-ethenyl-3,15-dimethyl-6-methylidene-9,12-dioxo-18-[(Z)-prop-1-enyl]-1-oxa-4,7,10,13-tetrazacyclooctadec-17-en-11-yl]methyl]ethanimidamide;ethane;1-fluoro-3-methylbenzene;propane

N-[(1Z)-buta-1,3-dienyl]-N'-[[(3S,17E)-17-ethenyl-3,15-dimethyl-6-methylidene-9,12-dioxo-18-[(Z)-prop-1-enyl]-1-oxa-4,7,10,13-tetrazacyclooctadec-17-en-11-yl]methyl]ethanimidamide;ethane;1-fluoro-3-methylbenzene;propane (PubChem CID 143643064) has the molecular formula C43H73FN6O3 and a molecular weight of 741.09 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]-N'-[[(3S,17E)-17-ethenyl-3,15-dimethyl-6-methylidene-9,12-dioxo-18-[(Z)-prop-1-enyl]-1-oxa-4,7,10,13-tetrazacyclooctadec-17-en-11-yl]methyl]ethanimidamide;ethane;1-fluoro-3-methylbenzene;propane.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]-N'-[[(3S,17E)-17-ethenyl-3,15-dimethyl-6-methylidene-9,12-dioxo-18-[(Z)-prop-1-enyl]-1-oxa-4,7,10,13-tetrazacyclooctadec-17-en-11-yl]methyl]ethanimidamide;ethane;1-fluoro-3-methylbenzene;propane
PubChem CID143643064
Molecular FormulaC43H73FN6O3
Molecular Weight741.09 g/mol
Exact Mass740.57
IUPAC NameN-[(1Z)-buta-1,3-dienyl]-N'-[[(3S,17E)-17-ethenyl-3,15-dimethyl-6-methylidene-9,12-dioxo-18-[(Z)-prop-1-enyl]-1-oxa-4,7,10,13-tetrazacyclooctadec-17-en-11-yl]methyl]ethanimidamide;ethane;1-fluoro-3-methylbenzene;propane
SMILESC=C/C=C\N/C(C)=N/CC1NC(=O)CNC(=C)CN[C@@H](C)COC(/C=C\C)=C(/C=C)CC(C)CNC1=O.CC.CCC.CCC.Cc1cccc(F)c1
InChIInChI=1S/C28H44N6O3.C7H7F.2C3H8.C2H6/c1-8-11-13-29-23(7)32-17-25-28(36)33-15-20(4)14-24(10-3)26(12-9-2)37-19-22(6)30-16-21(5)31-18-27(35)34-25;1-6-3-2-4-7(8)5-6;2*1-3-2;1-2/h8-13,20,22,25,30-31H,1,3,5,14-19H2,2,4,6-7H3,(H,29,32)(H,33,36)(H,34,35);2-5H,1H3;2*3H2,1-2H3;1-2H3/b12-9-,13-11-,26-24-;;;;/t20?,22-,25?;;;;/m0..../s1
InChIKeyOVMXZYMAMWOBTR-ONCPOHBVSA-N
XLogP8.44
TPSA115.88 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.09
LogP ≤ 58.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-buta-1,3-dienyl]-N'-[[(3S,17E)-17-ethenyl-3,15-dimethyl-6-methylidene-9,12-dioxo-18-[(Z)-prop-1-enyl]-1-oxa-4,7,10,13-tetrazacyclooctadec-17-en-11-yl]methyl]ethanimidamide;ethane;1-fluoro-3-methylbenzene;propane?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]-N'-[[(3S,17E)-17-ethenyl-3,15-dimethyl-6-methylidene-9,12-dioxo-18-[(Z)-prop-1-enyl]-1-oxa-4,7,10,13-tetrazacyclooctadec-17-en-11-yl]methyl]ethanimidamide;ethane;1-fluoro-3-methylbenzene;propane (CID 143643064) is N-[(1Z)-buta-1,3-dienyl]-N'-[[(3S,17E)-17-ethenyl-3,15-dimethyl-6-methylidene-9,12-dioxo-18-[(Z)-prop-1-enyl]-1-oxa-4,7,10,13-tetrazacyclooctadec-17-en-11-yl]methyl]ethanimidamide;ethane;1-fluoro-3-methylbenzene;propane.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]-N'-[[(3S,17E)-17-ethenyl-3,15-dimethyl-6-methylidene-9,12-dioxo-18-[(Z)-prop-1-enyl]-1-oxa-4,7,10,13-tetrazacyclooctadec-17-en-11-yl]methyl]ethanimidamide;ethane;1-fluoro-3-methylbenzene;propane?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]-N'-[[(3S,17E)-17-ethenyl-3,15-dimethyl-6-methylidene-9,12-dioxo-18-[(Z)-prop-1-enyl]-1-oxa-4,7,10,13-tetrazacyclooctadec-17-en-11-yl]methyl]ethanimidamide;ethane;1-fluoro-3-methylbenzene;propane is C=C/C=C\N/C(C)=N/CC1NC(=O)CNC(=C)CN[C@@H](C)COC(/C=C\C)=C(/C=C)CC(C)CNC1=O.CC.CCC.CCC.Cc1cccc(F)c1.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]-N'-[[(3S,17E)-17-ethenyl-3,15-dimethyl-6-methylidene-9,12-dioxo-18-[(Z)-prop-1-enyl]-1-oxa-4,7,10,13-tetrazacyclooctadec-17-en-11-yl]methyl]ethanimidamide;ethane;1-fluoro-3-methylbenzene;propane?
The InChIKey is OVMXZYMAMWOBTR-ONCPOHBVSA-N. The full InChI is InChI=1S/C28H44N6O3.C7H7F.2C3H8.C2H6/c1-8-11-13-29-23(7)32-17-25-28(36)33-15-20(4)14-24(10-3)26(12-9-2)37-19-22(6)30-16-21(5)31-18-27(35)34-25;1-6-3-2-4-7(8)5-6;2*1-3-2;1-2/h8-13,20,22,25,30-31H,1,3,5,14-19H2,2,4,6-7H3,(H,29,32)(H,33,36)(H,34,35);2-5H,1H3;2*3H2,1-2H3;1-2H3/b12-9-,13-11-,26-24-;;;;/t20?,22-,25?;;;;/m0..../s1.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]-N'-[[(3S,17E)-17-ethenyl-3,15-dimethyl-6-methylidene-9,12-dioxo-18-[(Z)-prop-1-enyl]-1-oxa-4,7,10,13-tetrazacyclooctadec-17-en-11-yl]methyl]ethanimidamide;ethane;1-fluoro-3-methylbenzene;propane?
N-[(1Z)-buta-1,3-dienyl]-N'-[[(3S,17E)-17-ethenyl-3,15-dimethyl-6-methylidene-9,12-dioxo-18-[(Z)-prop-1-enyl]-1-oxa-4,7,10,13-tetrazacyclooctadec-17-en-11-yl]methyl]ethanimidamide;ethane;1-fluoro-3-methylbenzene;propane has a molecular weight of 741.09 g/mol, XLogP of 8.44, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]-N'-[[(3S,17E)-17-ethenyl-3,15-dimethyl-6-methylidene-9,12-dioxo-18-[(Z)-prop-1-enyl]-1-oxa-4,7,10,13-tetrazacyclooctadec-17-en-11-yl]methyl]ethanimidamide;ethane;1-fluoro-3-methylbenzene;propane is sourced from PubChem (CID 143643064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).