[(Z,4Z)-4-[8-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-fluoro-4,12-dimethyl-12,15-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),9,14-pentaen-13-ylidene]-2-formyl-3-methylbut-2-enyl] hydrogen carbonate;ethane — IUPAC name, SMILES, InChIKey & properties

Name: [(Z,4Z)-4-[8-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-fluoro-4,12-dimethyl-12,15-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),9,14-pentaen-13-ylidene]-2-formyl-3-methylbut-2-enyl] hydrogen carbonate;ethane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(Z,4Z)-4-[8-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-fluoro-4,12-dimethyl-12,15-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),9,14-pentaen-13-ylidene]-2-formyl-3-methylbut-2-enyl] hydrogen carbonate;ethane

[(Z,4Z)-4-[8-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-fluoro-4,12-dimethyl-12,15-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),9,14-pentaen-13-ylidene]-2-formyl-3-methylbut-2-enyl] hydrogen carbonate;ethane (PubChem CID 170741445) has the molecular formula C51H61FN8O12 and a molecular weight of 997.09 g/mol. Its IUPAC name is [(Z,4Z)-4-[8-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-fluoro-4,12-dimethyl-12,15-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),9,14-pentaen-13-ylidene]-2-formyl-3-methylbut-2-enyl] hydrogen carbonate;ethane.

Molecular Properties

Compound Name	[(Z,4Z)-4-[8-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-fluoro-4,12-dimethyl-12,15-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),9,14-pentaen-13-ylidene]-2-formyl-3-methylbut-2-enyl] hydrogen carbonate;ethane
PubChem CID	170741445
Molecular Formula	C51H61FN8O12
Molecular Weight	997.09 g/mol
Exact Mass	996.44
IUPAC Name	[(Z,4Z)-4-[8-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-fluoro-4,12-dimethyl-12,15-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),9,14-pentaen-13-ylidene]-2-formyl-3-methylbut-2-enyl] hydrogen carbonate;ethane
SMILES	CC.CC(/C=C1/c2nc3cc(F)c(C)c4c3c(c2CN1C)C(OCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)CC4)=C(/C=O)COC(=O)O
InChI	InChI=1S/C49H55FN8O12.C2H6/c1-28(31(25-59)26-69-49(67)68)18-37-47-33(24-57(37)3)46-38(14-13-32-29(2)34(50)20-35(56-47)45(32)46)70-27-54-41(62)22-53-48(66)36(19-30-10-6-4-7-11-30)55-42(63)23-52-40(61)21-51-39(60)12-8-5-9-17-58-43(64)15-16-44(58)65;1-2/h4,6-7,10-11,15-16,18,20,25,36,38H,5,8-9,12-14,17,19,21-24,26-27H2,1-3H3,(H,51,60)(H,52,61)(H,53,66)(H,54,62)(H,55,63)(H,67,68);1-2H3/b31-28+,37-18-;
InChIKey	OPGODWWPGYLCGZ-HGOAYXOYSA-N
XLogP	3.34
TPSA	271.84 Å²
H-Bond Donors	6
H-Bond Acceptors	13
Rotatable Bonds	23
Heavy Atoms	72
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.09
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(Z,4Z)-4-[8-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-fluoro-4,12-dimethyl-12,15-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),9,14-pentaen-13-ylidene]-2-formyl-3-methylbut-2-enyl] hydrogen carbonate;ethane with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(Z,4Z)-4-[8-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-fluoro-4,12-dimethyl-12,15-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),9,14-pentaen-13-ylidene]-2-formyl-3-methylbut-2-enyl] hydrogen carbonate;ethane?

The IUPAC name of [(Z,4Z)-4-[8-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-fluoro-4,12-dimethyl-12,15-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),9,14-pentaen-13-ylidene]-2-formyl-3-methylbut-2-enyl] hydrogen carbonate;ethane (CID 170741445) is [(Z,4Z)-4-[8-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-fluoro-4,12-dimethyl-12,15-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),9,14-pentaen-13-ylidene]-2-formyl-3-methylbut-2-enyl] hydrogen carbonate;ethane.

What is the SMILES notation for [(Z,4Z)-4-[8-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-fluoro-4,12-dimethyl-12,15-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),9,14-pentaen-13-ylidene]-2-formyl-3-methylbut-2-enyl] hydrogen carbonate;ethane?

The canonical SMILES for [(Z,4Z)-4-[8-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-fluoro-4,12-dimethyl-12,15-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),9,14-pentaen-13-ylidene]-2-formyl-3-methylbut-2-enyl] hydrogen carbonate;ethane is CC.CC(/C=C1/c2nc3cc(F)c(C)c4c3c(c2CN1C)C(OCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)CC4)=C(/C=O)COC(=O)O.

What is the InChIKey of [(Z,4Z)-4-[8-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-fluoro-4,12-dimethyl-12,15-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),9,14-pentaen-13-ylidene]-2-formyl-3-methylbut-2-enyl] hydrogen carbonate;ethane?

The InChIKey is OPGODWWPGYLCGZ-HGOAYXOYSA-N. The full InChI is InChI=1S/C49H55FN8O12.C2H6/c1-28(31(25-59)26-69-49(67)68)18-37-47-33(24-57(37)3)46-38(14-13-32-29(2)34(50)20-35(56-47)45(32)46)70-27-54-41(62)22-53-48(66)36(19-30-10-6-4-7-11-30)55-42(63)23-52-40(61)21-51-39(60)12-8-5-9-17-58-43(64)15-16-44(58)65;1-2/h4,6-7,10-11,15-16,18,20,25,36,38H,5,8-9,12-14,17,19,21-24,26-27H2,1-3H3,(H,51,60)(H,52,61)(H,53,66)(H,54,62)(H,55,63)(H,67,68);1-2H3/b31-28+,37-18-;.

What are the key properties of [(Z,4Z)-4-[8-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-fluoro-4,12-dimethyl-12,15-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),9,14-pentaen-13-ylidene]-2-formyl-3-methylbut-2-enyl] hydrogen carbonate;ethane?

Where does this data come from?

All data for [(Z,4Z)-4-[8-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]-3-fluoro-4,12-dimethyl-12,15-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),9,14-pentaen-13-ylidene]-2-formyl-3-methylbut-2-enyl] hydrogen carbonate;ethane is sourced from PubChem (CID 170741445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).