ethane;9H-fluoren-9-ylmethyl formate;4-(methylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

C51H76N4O11 — CID 154643236

IUPACethane;9H-fluoren-9-ylmethyl formate;4-(methylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
SMILESC#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC.CC.CC.O=COCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H52N4O9.C15H12O2.2C2H6/c1-5-17-40-23-26-43-20-14-34-29(37)8-11-32(33-4,12-9-30(38)35-15-21-44-27-24-41-18-6-2)13-10-31(39)36-16-22-45-28-25-42-19-7-3;16-10-17-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;2*1-2/h1-3,33H,8-28H2,4H3,(H,34,37)(H,35,38)(H,36,39);1-8,10,15H,9H2;2*1-2H3
InChIKeyYTFVVNZQGCYENG-UHFFFAOYSA-N
MW921.19 g/mol
LogP4.66
Rot. Bonds34

About ethane;9H-fluoren-9-ylmethyl formate;4-(methylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

ethane;9H-fluoren-9-ylmethyl formate;4-(methylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (PubChem CID 154643236) has the molecular formula C51H76N4O11 and a molecular weight of 921.19 g/mol. Its IUPAC name is ethane;9H-fluoren-9-ylmethyl formate;4-(methylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.

Molecular Properties

Compound Nameethane;9H-fluoren-9-ylmethyl formate;4-(methylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
PubChem CID154643236
Molecular FormulaC51H76N4O11
Molecular Weight921.19 g/mol
Exact Mass920.55
IUPAC Nameethane;9H-fluoren-9-ylmethyl formate;4-(methylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
SMILESC#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC.CC.CC.O=COCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H52N4O9.C15H12O2.2C2H6/c1-5-17-40-23-26-43-20-14-34-29(37)8-11-32(33-4,12-9-30(38)35-15-21-44-27-24-41-18-6-2)13-10-31(39)36-16-22-45-28-25-42-19-7-3;16-10-17-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;2*1-2/h1-3,33H,8-28H2,4H3,(H,34,37)(H,35,38)(H,36,39);1-8,10,15H,9H2;2*1-2H3
InChIKeyYTFVVNZQGCYENG-UHFFFAOYSA-N
XLogP4.66
TPSA181.01 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.19
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethane;9H-fluoren-9-ylmethyl formate;4-(methylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170901439
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoate
CID 122696603
4-formamido-4-[4-(2-prop-2-ynoxyethoxy)butyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
CID 170093800
methyl 5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate
CID 139430572
tert-butyl (2S)-5-[2-[2-[2-[2-[2-[2-[3-[[1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 139509425
[2-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]phenoxy]phosphonamidic acid
CID 166985656
[4-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]phenoxy]-methylphosphinic acid
CID 146478608
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 135271738
[4-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]carbamoyl]cyclohexyl]oxy-propan-2-ylphosphinate;methane
CID 161327016
tert-butyl 2-[2-[[4-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]propoxy]acetate
CID 171390946
[5-[[1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-1,7-bis[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentoxy]-methylphosphinic acid
CID 142583423
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171617165

Frequently Asked Questions

What is the IUPAC name of ethane;9H-fluoren-9-ylmethyl formate;4-(methylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
The IUPAC name of ethane;9H-fluoren-9-ylmethyl formate;4-(methylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (CID 154643236) is ethane;9H-fluoren-9-ylmethyl formate;4-(methylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.
What is the SMILES notation for ethane;9H-fluoren-9-ylmethyl formate;4-(methylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
The canonical SMILES for ethane;9H-fluoren-9-ylmethyl formate;4-(methylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC.CC.CC.O=COCC1c2ccccc2-c2ccccc21.
What is the InChIKey of ethane;9H-fluoren-9-ylmethyl formate;4-(methylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
The InChIKey is YTFVVNZQGCYENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N4O9.C15H12O2.2C2H6/c1-5-17-40-23-26-43-20-14-34-29(37)8-11-32(33-4,12-9-30(38)35-15-21-44-27-24-41-18-6-2)13-10-31(39)36-16-22-45-28-25-42-19-7-3;16-10-17-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;2*1-2/h1-3,33H,8-28H2,4H3,(H,34,37)(H,35,38)(H,36,39);1-8,10,15H,9H2;2*1-2H3.
What are the key properties of ethane;9H-fluoren-9-ylmethyl formate;4-(methylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
ethane;9H-fluoren-9-ylmethyl formate;4-(methylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide has a molecular weight of 921.19 g/mol, XLogP of 4.66, 34 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9H-fluoren-9-ylmethyl formate;4-(methylamino)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is sourced from PubChem (CID 154643236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).