4-[8-(3-carboxypropyl)-14,17,23,26,32,35-hexakis(prop-2-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl]butanoic acid

C58H92N8O4 — CID 173330743

IUPAC4-[8-(3-carboxypropyl)-14,17,23,26,32,35-hexakis(prop-2-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl]butanoic acid
SMILESC=CCC1CCC(CC=C)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(CC=C)CCC(CC=C)C63)C3C(CCCC(=O)O)CCC(CCCC(=O)O)C53)C3C(CC=C)CCC(CC=C)C43)C12
InChIInChI=1S/C58H92N8O4/c1-7-15-33-25-26-34(16-8-2)44-43(33)51-59-52(44)61-54-46-36(18-10-4)28-30-38(20-12-6)48(46)56(63-54)65-58-50-40(22-14-24-42(69)70)32-31-39(21-13-23-41(67)68)49(50)57(66-58)64-55-47-37(19-11-5)29-27-35(17-9-3)45(47)53(60-51)62-55/h7-12,33-40,43-66H,1-6,13-32H2,(H,67,68)(H,69,70)
InChIKeyGOYZPSNWZBRLJP-UHFFFAOYSA-N
MW965.43 g/mol
LogP8.38
Rot. Bonds20

About 4-[8-(3-carboxypropyl)-14,17,23,26,32,35-hexakis(prop-2-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl]butanoic acid

4-[8-(3-carboxypropyl)-14,17,23,26,32,35-hexakis(prop-2-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl]butanoic acid (PubChem CID 173330743) has the molecular formula C58H92N8O4 and a molecular weight of 965.43 g/mol. Its IUPAC name is 4-[8-(3-carboxypropyl)-14,17,23,26,32,35-hexakis(prop-2-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[8-(3-carboxypropyl)-14,17,23,26,32,35-hexakis(prop-2-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl]butanoic acid
PubChem CID173330743
Molecular FormulaC58H92N8O4
Molecular Weight965.43 g/mol
Exact Mass964.72
IUPAC Name4-[8-(3-carboxypropyl)-14,17,23,26,32,35-hexakis(prop-2-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl]butanoic acid
SMILESC=CCC1CCC(CC=C)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(CC=C)CCC(CC=C)C63)C3C(CCCC(=O)O)CCC(CCCC(=O)O)C53)C3C(CC=C)CCC(CC=C)C43)C12
InChIInChI=1S/C58H92N8O4/c1-7-15-33-25-26-34(16-8-2)44-43(33)51-59-52(44)61-54-46-36(18-10-4)28-30-38(20-12-6)48(46)56(63-54)65-58-50-40(22-14-24-42(69)70)32-31-39(21-13-23-41(67)68)49(50)57(66-58)64-55-47-37(19-11-5)29-27-35(17-9-3)45(47)53(60-51)62-55/h7-12,33-40,43-66H,1-6,13-32H2,(H,67,68)(H,69,70)
InChIKeyGOYZPSNWZBRLJP-UHFFFAOYSA-N
XLogP8.38
TPSA170.84 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.43
LogP ≤ 58.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[8-(3-carboxypropyl)-14,17,23,26,32,35-hexakis(prop-2-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl]butanoic acid with MolForge

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Related Compounds

5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 91154781
CID 175197170
CID 175197170
5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 91407305
nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173272093
4-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanoic acid
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5-[2,3,4-tris(sulfanyl)cyclohexyl]pentanoic acid
CID 175026049
carbonic acid;prop-2-enylcyclopropane
CID 67833665
5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173214279
6-(4-cyclopentylbutanoylamino)hexanoic acid
CID 119220158
4-[[(2S,3R)-2-ethenyloxan-3-yl]carbamoylamino]butanoic acid
CID 122016567
4-(2-amino-3-hydroxycyclohexyl)butanoic acid
CID 163221531

Frequently Asked Questions

What is the IUPAC name of 4-[8-(3-carboxypropyl)-14,17,23,26,32,35-hexakis(prop-2-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl]butanoic acid?
The IUPAC name of 4-[8-(3-carboxypropyl)-14,17,23,26,32,35-hexakis(prop-2-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl]butanoic acid (CID 173330743) is 4-[8-(3-carboxypropyl)-14,17,23,26,32,35-hexakis(prop-2-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl]butanoic acid.
What is the SMILES notation for 4-[8-(3-carboxypropyl)-14,17,23,26,32,35-hexakis(prop-2-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl]butanoic acid?
The canonical SMILES for 4-[8-(3-carboxypropyl)-14,17,23,26,32,35-hexakis(prop-2-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl]butanoic acid is C=CCC1CCC(CC=C)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(CC=C)CCC(CC=C)C63)C3C(CCCC(=O)O)CCC(CCCC(=O)O)C53)C3C(CC=C)CCC(CC=C)C43)C12.
What is the InChIKey of 4-[8-(3-carboxypropyl)-14,17,23,26,32,35-hexakis(prop-2-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl]butanoic acid?
The InChIKey is GOYZPSNWZBRLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H92N8O4/c1-7-15-33-25-26-34(16-8-2)44-43(33)51-59-52(44)61-54-46-36(18-10-4)28-30-38(20-12-6)48(46)56(63-54)65-58-50-40(22-14-24-42(69)70)32-31-39(21-13-23-41(67)68)49(50)57(66-58)64-55-47-37(19-11-5)29-27-35(17-9-3)45(47)53(60-51)62-55/h7-12,33-40,43-66H,1-6,13-32H2,(H,67,68)(H,69,70).
What are the key properties of 4-[8-(3-carboxypropyl)-14,17,23,26,32,35-hexakis(prop-2-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl]butanoic acid?
4-[8-(3-carboxypropyl)-14,17,23,26,32,35-hexakis(prop-2-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl]butanoic acid has a molecular weight of 965.43 g/mol, XLogP of 8.38, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(3-carboxypropyl)-14,17,23,26,32,35-hexakis(prop-2-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl]butanoic acid is sourced from PubChem (CID 173330743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).