2-[[4-[4-[[3-[2-[2-[3-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid

C56H82N12O10 — CID 20614171

IUPAC2-[[4-[4-[[3-[2-[2-[3-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
SMILESCN1CCN(C)CCN(CC(O)O)CCN(CC(=O)NCCCOCCOCCOCCCNCc2ccc(-c3ccc(CNC(CNC(=O)c4cn(C)c5cc(CNc6ncc[nH]6)ccc5c4=O)C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C56H82N12O10/c1-64-20-21-65(2)23-25-68(41-52(70)71)27-26-67(24-22-64)40-51(69)58-17-5-29-77-31-33-78-32-30-76-28-4-16-57-35-42-6-11-45(12-7-42)46-13-8-43(9-14-46)36-61-49(55(74)75)38-62-54(73)48-39-66(3)50-34-44(10-15-47(50)53(48)72)37-63-56-59-18-19-60-56/h6-15,18-19,34,39,49,52,57,61,70-71H,4-5,16-17,20-33,35-38,40-41H2,1-3H3,(H,58,69)(H,62,73)(H,74,75)(H2,59,60,63)
InChIKeySNJPDMALEIXLBH-UHFFFAOYSA-N
MW1083.35 g/mol
LogP1.34
Rot. Bonds31

About 2-[[4-[4-[[3-[2-[2-[3-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid

2-[[4-[4-[[3-[2-[2-[3-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 20614171) has the molecular formula C56H82N12O10 and a molecular weight of 1083.35 g/mol. Its IUPAC name is 2-[[4-[4-[[3-[2-[2-[3-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[[3-[2-[2-[3-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
PubChem CID20614171
Molecular FormulaC56H82N12O10
Molecular Weight1083.35 g/mol
Exact Mass1082.63
IUPAC Name2-[[4-[4-[[3-[2-[2-[3-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
SMILESCN1CCN(C)CCN(CC(O)O)CCN(CC(=O)NCCCOCCOCCOCCCNCc2ccc(-c3ccc(CNC(CNC(=O)c4cn(C)c5cc(CNc6ncc[nH]6)ccc5c4=O)C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C56H82N12O10/c1-64-20-21-65(2)23-25-68(41-52(70)71)27-26-67(24-22-64)40-51(69)58-17-5-29-77-31-33-78-32-30-76-28-4-16-57-35-42-6-11-45(12-7-42)46-13-8-43(9-14-46)36-61-49(55(74)75)38-62-54(73)48-39-66(3)50-34-44(10-15-47(50)53(48)72)37-63-56-59-18-19-60-56/h6-15,18-19,34,39,49,52,57,61,70-71H,4-5,16-17,20-33,35-38,40-41H2,1-3H3,(H,58,69)(H,62,73)(H,74,75)(H2,59,60,63)
InChIKeySNJPDMALEIXLBH-UHFFFAOYSA-N
XLogP1.34
TPSA263.38 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.35
LogP ≤ 51.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[[4-[4-[[3-[2-[2-[3-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[[3-[2-[2-[3-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[4-[4-[[3-[2-[2-[3-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid (CID 20614171) is 2-[[4-[4-[[3-[2-[2-[3-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-[4-[[3-[2-[2-[3-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-[4-[[3-[2-[2-[3-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid is CN1CCN(C)CCN(CC(O)O)CCN(CC(=O)NCCCOCCOCCOCCCNCc2ccc(-c3ccc(CNC(CNC(=O)c4cn(C)c5cc(CNc6ncc[nH]6)ccc5c4=O)C(=O)O)cc3)cc2)CC1.
What is the InChIKey of 2-[[4-[4-[[3-[2-[2-[3-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is SNJPDMALEIXLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H82N12O10/c1-64-20-21-65(2)23-25-68(41-52(70)71)27-26-67(24-22-64)40-51(69)58-17-5-29-77-31-33-78-32-30-76-28-4-16-57-35-42-6-11-45(12-7-42)46-13-8-43(9-14-46)36-61-49(55(74)75)38-62-54(73)48-39-66(3)50-34-44(10-15-47(50)53(48)72)37-63-56-59-18-19-60-56/h6-15,18-19,34,39,49,52,57,61,70-71H,4-5,16-17,20-33,35-38,40-41H2,1-3H3,(H,58,69)(H,62,73)(H,74,75)(H2,59,60,63).
What are the key properties of 2-[[4-[4-[[3-[2-[2-[3-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
2-[[4-[4-[[3-[2-[2-[3-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 1083.35 g/mol, XLogP of 1.34, 31 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[[3-[2-[2-[3-[[2-[4-(2,2-dihydroxyethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]methyl]phenyl]phenyl]methylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20614171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).