2-[4,7-bis(carboxymethyl)-10-[2-[3-[[2-[[(4E)-6-[[2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propylamino]-2-oxoethyl]-methylcarbamoyl]oxy-1-hydroxycyclooct-4-ene-1-carbonyl]-methylamino]acetyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C48H77N11O19 — CID 169244173

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[3-[[2-[[(4E)-6-[[2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propylamino]-2-oxoethyl]-methylcarbamoyl]oxy-1-hydroxycyclooct-4-ene-1-carbonyl]-methylamino]acetyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCN(CC(=O)NCCCNC(=O)CCOCCC(=O)ON1C(=O)CCC1=O)C(=O)OC1/C=C\CCC(O)(C(=O)N(C)CC(=O)NCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C48H77N11O19/c1-53(29-37(61)50-17-6-18-52-39(63)31-55-19-21-56(32-42(66)67)23-25-58(34-44(70)71)26-24-57(22-20-55)33-43(68)69)46(73)48(75)13-4-3-7-35(10-14-48)77-47(74)54(2)30-38(62)51-16-5-15-49-36(60)11-27-76-28-12-45(72)78-59-40(64)8-9-41(59)65/h3,7,35,75H,4-6,8-34H2,1-2H3,(H,49,60)(H,50,61)(H,51,62)(H,52,63)(H,66,67)(H,68,69)(H,70,71)/b7-3-
InChIKeyNTQNAMZBZBECAZ-CLTKARDFSA-N
MW1112.20 g/mol
LogP-4.13
Rot. Bonds29

About 2-[4,7-bis(carboxymethyl)-10-[2-[3-[[2-[[(4E)-6-[[2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propylamino]-2-oxoethyl]-methylcarbamoyl]oxy-1-hydroxycyclooct-4-ene-1-carbonyl]-methylamino]acetyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[3-[[2-[[(4E)-6-[[2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propylamino]-2-oxoethyl]-methylcarbamoyl]oxy-1-hydroxycyclooct-4-ene-1-carbonyl]-methylamino]acetyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 169244173) has the molecular formula C48H77N11O19 and a molecular weight of 1112.20 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[3-[[2-[[(4E)-6-[[2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propylamino]-2-oxoethyl]-methylcarbamoyl]oxy-1-hydroxycyclooct-4-ene-1-carbonyl]-methylamino]acetyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[3-[[2-[[(4E)-6-[[2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propylamino]-2-oxoethyl]-methylcarbamoyl]oxy-1-hydroxycyclooct-4-ene-1-carbonyl]-methylamino]acetyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID169244173
Molecular FormulaC48H77N11O19
Molecular Weight1112.20 g/mol
Exact Mass1111.54
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[3-[[2-[[(4E)-6-[[2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propylamino]-2-oxoethyl]-methylcarbamoyl]oxy-1-hydroxycyclooct-4-ene-1-carbonyl]-methylamino]acetyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCN(CC(=O)NCCCNC(=O)CCOCCC(=O)ON1C(=O)CCC1=O)C(=O)OC1/C=C\CCC(O)(C(=O)N(C)CC(=O)NCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C48H77N11O19/c1-53(29-37(61)50-17-6-18-52-39(63)31-55-19-21-56(32-42(66)67)23-25-58(34-44(70)71)26-24-57(22-20-55)33-43(68)69)46(73)48(75)13-4-3-7-35(10-14-48)77-47(74)54(2)30-38(62)51-16-5-15-49-36(60)11-27-76-28-12-45(72)78-59-40(64)8-9-41(59)65/h3,7,35,75H,4-6,8-34H2,1-2H3,(H,49,60)(H,50,61)(H,51,62)(H,52,63)(H,66,67)(H,68,69)(H,70,71)/b7-3-
InChIKeyNTQNAMZBZBECAZ-CLTKARDFSA-N
XLogP-4.13
TPSA384.25 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.20
LogP ≤ 5-4.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[3-[[2-[[(4E)-6-[[2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propylamino]-2-oxoethyl]-methylcarbamoyl]oxy-1-hydroxycyclooct-4-ene-1-carbonyl]-methylamino]acetyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoate;3-[2-[2-[3-(2-methoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoic acid
CID 158923450
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 87428859
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 129271799
(2,5-dioxopyrrolidin-1-yl) (1S,4E,6R)-6-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyloxy]-1-hydroxycyclooct-4-ene-1-carboxylate
CID 155421512
(2,5-dioxopyrrolidin-1-yl) 8-[3-[3-[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoate
CID 118440608
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-(methylamino)propanoylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 134424013
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoate
CID 157459945
(2,5-dioxopyrrolidin-1-yl) 8-[8-[3-[3-[3-[[8-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-8-oxooctyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[8-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]octanoylamino]octanoate
CID 118440512
3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoic acid
CID 121295380
7-(carboxymethyl)-10-[2-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4-dicarboxylic acid
CID 59078133
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[4-oxo-6-[3-[3-oxo-3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethylamino]propoxy]propoxy]hexoxy]ethoxy]ethoxy]propanoate;8-[3-[3-[3-oxo-3-(8-oxononylamino)propoxy]propoxy]propanoylamino]octanoic acid;8-[8-[3-[3-(3,12,21-trioxodocosoxy)propoxy]propanoylamino]octanoylamino]octanoic acid
CID 159358371
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[8-[3-[2,2-bis[[3-[[8-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-8-oxooctyl]amino]-3-oxopropoxy]methyl]butoxy]propanoylamino]octanoylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 118440540

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[[2-[[(4E)-6-[[2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propylamino]-2-oxoethyl]-methylcarbamoyl]oxy-1-hydroxycyclooct-4-ene-1-carbonyl]-methylamino]acetyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[[2-[[(4E)-6-[[2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propylamino]-2-oxoethyl]-methylcarbamoyl]oxy-1-hydroxycyclooct-4-ene-1-carbonyl]-methylamino]acetyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 169244173) is 2-[4,7-bis(carboxymethyl)-10-[2-[3-[[2-[[(4E)-6-[[2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propylamino]-2-oxoethyl]-methylcarbamoyl]oxy-1-hydroxycyclooct-4-ene-1-carbonyl]-methylamino]acetyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[[2-[[(4E)-6-[[2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propylamino]-2-oxoethyl]-methylcarbamoyl]oxy-1-hydroxycyclooct-4-ene-1-carbonyl]-methylamino]acetyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[[2-[[(4E)-6-[[2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propylamino]-2-oxoethyl]-methylcarbamoyl]oxy-1-hydroxycyclooct-4-ene-1-carbonyl]-methylamino]acetyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CN(CC(=O)NCCCNC(=O)CCOCCC(=O)ON1C(=O)CCC1=O)C(=O)OC1/C=C\CCC(O)(C(=O)N(C)CC(=O)NCCCNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[[2-[[(4E)-6-[[2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propylamino]-2-oxoethyl]-methylcarbamoyl]oxy-1-hydroxycyclooct-4-ene-1-carbonyl]-methylamino]acetyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is NTQNAMZBZBECAZ-CLTKARDFSA-N. The full InChI is InChI=1S/C48H77N11O19/c1-53(29-37(61)50-17-6-18-52-39(63)31-55-19-21-56(32-42(66)67)23-25-58(34-44(70)71)26-24-57(22-20-55)33-43(68)69)46(73)48(75)13-4-3-7-35(10-14-48)77-47(74)54(2)30-38(62)51-16-5-15-49-36(60)11-27-76-28-12-45(72)78-59-40(64)8-9-41(59)65/h3,7,35,75H,4-6,8-34H2,1-2H3,(H,49,60)(H,50,61)(H,51,62)(H,52,63)(H,66,67)(H,68,69)(H,70,71)/b7-3-.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[3-[[2-[[(4E)-6-[[2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propylamino]-2-oxoethyl]-methylcarbamoyl]oxy-1-hydroxycyclooct-4-ene-1-carbonyl]-methylamino]acetyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[3-[[2-[[(4E)-6-[[2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propylamino]-2-oxoethyl]-methylcarbamoyl]oxy-1-hydroxycyclooct-4-ene-1-carbonyl]-methylamino]acetyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1112.20 g/mol, XLogP of -4.13, 29 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[3-[[2-[[(4E)-6-[[2-[3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]propanoylamino]propylamino]-2-oxoethyl]-methylcarbamoyl]oxy-1-hydroxycyclooct-4-ene-1-carbonyl]-methylamino]acetyl]amino]propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 169244173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).