2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide

C29H53N19O4 — CID 159982769

IUPAC2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide
SMILES[N-]=[N+]=NCCCCC(=O)CN1CCN(CC(=O)NCCCN=[N+]=[N-])CCN(CC(=O)NCCCN=[N+]=[N-])CCN(CC(=O)NCCCN=[N+]=[N-])CC1
InChIInChI=1S/C29H53N19O4/c30-41-37-10-2-1-6-26(49)22-45-14-16-46(23-27(50)34-7-3-11-38-42-31)18-20-48(25-29(52)36-9-5-13-40-44-33)21-19-47(17-15-45)24-28(51)35-8-4-12-39-43-32/h1-25H2,(H,34,50)(H,35,51)(H,36,52)
InChIKeyOFZDMPYVWZJOJK-UHFFFAOYSA-N
MW731.87 g/mol
LogP1.71
Rot. Bonds25

About 2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide

2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide (PubChem CID 159982769) has the molecular formula C29H53N19O4 and a molecular weight of 731.87 g/mol. Its IUPAC name is 2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide.

Molecular Properties

Compound Name2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide
PubChem CID159982769
Molecular FormulaC29H53N19O4
Molecular Weight731.87 g/mol
Exact Mass731.45
IUPAC Name2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide
SMILES[N-]=[N+]=NCCCCC(=O)CN1CCN(CC(=O)NCCCN=[N+]=[N-])CCN(CC(=O)NCCCN=[N+]=[N-])CCN(CC(=O)NCCCN=[N+]=[N-])CC1
InChIInChI=1S/C29H53N19O4/c30-41-37-10-2-1-6-26(49)22-45-14-16-46(23-27(50)34-7-3-11-38-42-31)18-20-48(25-29(52)36-9-5-13-40-44-33)21-19-47(17-15-45)24-28(51)35-8-4-12-39-43-32/h1-25H2,(H,34,50)(H,35,51)(H,36,52)
InChIKeyOFZDMPYVWZJOJK-UHFFFAOYSA-N
XLogP1.71
TPSA312.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.87
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride
CID 171364490
2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;bis(carbon dioxide);lutetium;methyl 2-[4-[2-(3-azidopropylamino)-2-oxoethyl]-7-(2-methoxy-2-oxoethyl)-10-(2-oxobutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 159478410
2-[4-[2-[2-(2-azidoethoxy)ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170919570
N-(3-azidopropyl)-2-[(11R,17S)-9,22,28-trioxo-10,21,29-trioxa-1,4,7,24-tetrazatetracyclo[15.9.3.27,24.211,20]tritriacontan-4-yl]acetamide
CID 166942045
6-[[2-[4,7,10-tris[2-(5-carboxypentylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
CID 122205584
N-(4-azidobutyl)hexanamide
CID 106386708
N-(3-aminopropyl)-6-azidohexanamide
CID 151488540
N-(4-azidobutyl)pent-4-ynamide
CID 106386752
N-(4-azidobutyl)heptanamide
CID 106386394
N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 101418883
5-(6-azidohexylamino)-5-oxopentanoic acid
CID 58992347
2-[4-[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134493029

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide?
The IUPAC name of 2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide (CID 159982769) is 2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide.
What is the SMILES notation for 2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide?
The canonical SMILES for 2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide is [N-]=[N+]=NCCCCC(=O)CN1CCN(CC(=O)NCCCN=[N+]=[N-])CCN(CC(=O)NCCCN=[N+]=[N-])CCN(CC(=O)NCCCN=[N+]=[N-])CC1.
What is the InChIKey of 2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide?
The InChIKey is OFZDMPYVWZJOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N19O4/c30-41-37-10-2-1-6-26(49)22-45-14-16-46(23-27(50)34-7-3-11-38-42-31)18-20-48(25-29(52)36-9-5-13-40-44-33)21-19-47(17-15-45)24-28(51)35-8-4-12-39-43-32/h1-25H2,(H,34,50)(H,35,51)(H,36,52).
What are the key properties of 2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide?
2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide has a molecular weight of 731.87 g/mol, XLogP of 1.71, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-azido-2-oxohexyl)-7,10-bis[2-(3-azidopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-(3-azidopropyl)acetamide is sourced from PubChem (CID 159982769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).