2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[13-[6-[(4-(18F)fluorobenzoyl)amino]hexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid

C50H67FN6O14 — CID 70696245

IUPAC2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[13-[6-[(4-(18F)fluorobenzoyl)amino]hexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCCCCNC(=O)c1ccc([18F])cc1)c1ccccc1-2
InChIInChI=1S/C50H67FN6O14/c51-41-15-13-39(14-16-41)50(62)53-17-7-1-2-12-46(59)56-36-40-8-3-4-9-42(40)49-48(43-10-5-6-11-44(43)56)54-55-57(49)19-21-64-23-25-66-27-29-68-31-33-70-35-34-69-32-30-67-28-26-65-24-22-63-20-18-52-45(58)37-71-38-47(60)61/h3-6,8-11,13-16H,1-2,7,12,17-38H2,(H,52,58)(H,53,62)(H,60,61)/i51-1
InChIKeyNVILYGNPYJPXHB-HANGLZGDSA-N
MW994.11 g/mol
LogP3.94
Rot. Bonds38

About 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[13-[6-[(4-(18F)fluorobenzoyl)amino]hexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[13-[6-[(4-(18F)fluorobenzoyl)amino]hexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid (PubChem CID 70696245) has the molecular formula C50H67FN6O14 and a molecular weight of 994.11 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[13-[6-[(4-(18F)fluorobenzoyl)amino]hexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[13-[6-[(4-(18F)fluorobenzoyl)amino]hexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid
PubChem CID70696245
Molecular FormulaC50H67FN6O14
Molecular Weight994.11 g/mol
Exact Mass993.47
IUPAC Name2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[13-[6-[(4-(18F)fluorobenzoyl)amino]hexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCCCCNC(=O)c1ccc([18F])cc1)c1ccccc1-2
InChIInChI=1S/C50H67FN6O14/c51-41-15-13-39(14-16-41)50(62)53-17-7-1-2-12-46(59)56-36-40-8-3-4-9-42(40)49-48(43-10-5-6-11-44(43)56)54-55-57(49)19-21-64-23-25-66-27-29-68-31-33-70-35-34-69-32-30-67-28-26-65-24-22-63-20-18-52-45(58)37-71-38-47(60)61/h3-6,8-11,13-16H,1-2,7,12,17-38H2,(H,52,58)(H,53,62)(H,60,61)/i51-1
InChIKeyNVILYGNPYJPXHB-HANGLZGDSA-N
XLogP3.94
TPSA229.59 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.11
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[13-[6-[(4-(18F)fluorobenzoyl)amino]hexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[13-[6-[(4-(18F)fluorobenzoyl)amino]hexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[13-[6-[(4-(18F)fluorobenzoyl)amino]hexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid (CID 70696245) is 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[13-[6-[(4-(18F)fluorobenzoyl)amino]hexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[13-[6-[(4-(18F)fluorobenzoyl)amino]hexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[13-[6-[(4-(18F)fluorobenzoyl)amino]hexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn1nnc2c1-c1ccccc1CN(C(=O)CCCCCNC(=O)c1ccc([18F])cc1)c1ccccc1-2.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[13-[6-[(4-(18F)fluorobenzoyl)amino]hexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid?
The InChIKey is NVILYGNPYJPXHB-HANGLZGDSA-N. The full InChI is InChI=1S/C50H67FN6O14/c51-41-15-13-39(14-16-41)50(62)53-17-7-1-2-12-46(59)56-36-40-8-3-4-9-42(40)49-48(43-10-5-6-11-44(43)56)54-55-57(49)19-21-64-23-25-66-27-29-68-31-33-70-35-34-69-32-30-67-28-26-65-24-22-63-20-18-52-45(58)37-71-38-47(60)61/h3-6,8-11,13-16H,1-2,7,12,17-38H2,(H,52,58)(H,53,62)(H,60,61)/i51-1.
What are the key properties of 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[13-[6-[(4-(18F)fluorobenzoyl)amino]hexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid?
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[13-[6-[(4-(18F)fluorobenzoyl)amino]hexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid has a molecular weight of 994.11 g/mol, XLogP of 3.94, 38 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[13-[6-[(4-(18F)fluorobenzoyl)amino]hexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 70696245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).