2-[7-[2-[[3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid

C32H57N9O10 — CID 171639592

IUPAC2-[7-[2-[[3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC(CN)C(=O)NCCNc2c(NCCCC(C)C)c(=O)c2=O)CC1.O=CO
InChIInChI=1S/C31H55N9O8.CH2O2/c1-4-37-10-12-38(14-15-40(21-26(44)45)17-16-39(13-11-37)20-25(42)43)19-24(41)36-23(18-32)31(48)35-9-8-34-28-27(29(46)30(28)47)33-7-5-6-22(2)3;2-1-3/h22-23,33-34H,4-21,32H2,1-3H3,(H,35,48)(H,36,41)(H,42,43)(H,44,45);1H,(H,2,3)
InChIKeyZVGSBLGKQURQJU-UHFFFAOYSA-N
MW727.86 g/mol
LogP-2.79
Rot. Bonds19

About 2-[7-[2-[[3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid

2-[7-[2-[[3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid (PubChem CID 171639592) has the molecular formula C32H57N9O10 and a molecular weight of 727.86 g/mol. Its IUPAC name is 2-[7-[2-[[3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid.

Molecular Properties

Compound Name2-[7-[2-[[3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
PubChem CID171639592
Molecular FormulaC32H57N9O10
Molecular Weight727.86 g/mol
Exact Mass727.42
IUPAC Name2-[7-[2-[[3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC(CN)C(=O)NCCNc2c(NCCCC(C)C)c(=O)c2=O)CC1.O=CO
InChIInChI=1S/C31H55N9O8.CH2O2/c1-4-37-10-12-38(14-15-40(21-26(44)45)17-16-39(13-11-37)20-25(42)43)19-24(41)36-23(18-32)31(48)35-9-8-34-28-27(29(46)30(28)47)33-7-5-6-22(2)3;2-1-3/h22-23,33-34H,4-21,32H2,1-3H3,(H,35,48)(H,36,41)(H,42,43)(H,44,45);1H,(H,2,3)
InChIKeyZVGSBLGKQURQJU-UHFFFAOYSA-N
XLogP-2.79
TPSA267.28 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.86
LogP ≤ 5-2.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[7-[2-[[3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid with MolForge

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Related Compounds

2-[4-[2-[[(2R)-3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171757924
2-[7-[[[3-amino-1-[2-[[2-(5-methylhexylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]methyl]-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171639492
2-[4,7-bis(carboxymethyl)-10-[2-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171757938
2-[4-(carboxymethyl)-10-ethyl-7-[2-[2-[[2-(5-methylheptylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
CID 171639555
2-[4-(carboxymethyl)-10-ethyl-7-[2-[[6-(4-methylpentylamino)-6-oxohexyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
CID 177167023
2-[4-(carboxymethyl)-10-ethyl-7-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632161
2-[4-(carboxymethyl)-7-[2-(4-methylpentylamino)-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 155715635
2-[4,7-bis(carboxymethyl)-10-[2-[2-[[3,4-dioxo-2-(pentylamino)cyclobuten-1-yl]amino]ethoxyamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175614422
2-[4,7-bis(carboxymethyl)-10-[2-(3-methylbutylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 144632166
2-[4-[2-[[1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 102495502
2-[4-[2-[[5-(butylamino)-5-oxopentyl]amino]-2-oxoethyl]-7-ethyl-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;formic acid;methanol
CID 171639964
2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 122577878

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[[3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?
The IUPAC name of 2-[7-[2-[[3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid (CID 171639592) is 2-[7-[2-[[3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid.
What is the SMILES notation for 2-[7-[2-[[3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?
The canonical SMILES for 2-[7-[2-[[3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid is CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NC(CN)C(=O)NCCNc2c(NCCCC(C)C)c(=O)c2=O)CC1.O=CO.
What is the InChIKey of 2-[7-[2-[[3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?
The InChIKey is ZVGSBLGKQURQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N9O8.CH2O2/c1-4-37-10-12-38(14-15-40(21-26(44)45)17-16-39(13-11-37)20-25(42)43)19-24(41)36-23(18-32)31(48)35-9-8-34-28-27(29(46)30(28)47)33-7-5-6-22(2)3;2-1-3/h22-23,33-34H,4-21,32H2,1-3H3,(H,35,48)(H,36,41)(H,42,43)(H,44,45);1H,(H,2,3).
What are the key properties of 2-[7-[2-[[3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid?
2-[7-[2-[[3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid has a molecular weight of 727.86 g/mol, XLogP of -2.79, 19 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-[[3-amino-1-[2-[[2-(4-methylpentylamino)-3,4-dioxocyclobuten-1-yl]amino]ethylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid is sourced from PubChem (CID 171639592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).