4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid

C20H35N7O9 — CID 90006182

IUPAC4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid
SMILESNC(=O)C(CC(=O)O)N1CCNCCN(C(CC(=O)O)C(N)=O)CCN(C(CC(=O)O)C(N)=O)CC1
InChIInChI=1S/C20H35N7O9/c21-18(34)12(9-15(28)29)25-3-1-24-2-4-26(13(19(22)35)10-16(30)31)6-8-27(7-5-25)14(20(23)36)11-17(32)33/h12-14,24H,1-11H2,(H2,21,34)(H2,22,35)(H2,23,36)(H,28,29)(H,30,31)(H,32,33)
InChIKeyXUFNFWCFQWBPCN-UHFFFAOYSA-N
MW517.54 g/mol
LogP-4.52
Rot. Bonds12

About 4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid

4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid (PubChem CID 90006182) has the molecular formula C20H35N7O9 and a molecular weight of 517.54 g/mol. Its IUPAC name is 4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid
PubChem CID90006182
Molecular FormulaC20H35N7O9
Molecular Weight517.54 g/mol
Exact Mass517.25
IUPAC Name4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid
SMILESNC(=O)C(CC(=O)O)N1CCNCCN(C(CC(=O)O)C(N)=O)CCN(C(CC(=O)O)C(N)=O)CC1
InChIInChI=1S/C20H35N7O9/c21-18(34)12(9-15(28)29)25-3-1-24-2-4-26(13(19(22)35)10-16(30)31)6-8-27(7-5-25)14(20(23)36)11-17(32)33/h12-14,24H,1-11H2,(H2,21,34)(H2,22,35)(H2,23,36)(H,28,29)(H,30,31)(H,32,33)
InChIKeyXUFNFWCFQWBPCN-UHFFFAOYSA-N
XLogP-4.52
TPSA262.92 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 5-4.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

2-piperazin-1-ylbutanedioic acid;dihydrochloride
CID 68966423
N'-tert-butyl-2-piperazin-1-ylbutanediamide
CID 66430221
2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid
CID 57254174
2,2-di(piperazin-1-yl)acetamide
CID 57104434
piperazine;2-piperazin-1-ylhexanedioic acid
CID 157149096
(2R)-2-piperazin-1-ylbutanoic acid
CID 7200835
2-(1,4-diazepan-1-yl)-4,4-dimethoxybutanamide
CID 66268249
4-[bis(prop-2-enyl)amino]-2-piperazin-1-ylbutanamide
CID 69092579
2-piperazin-1-ylpropanamide;dihydrochloride
CID 54593431
2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium
CID 175945589
tert-butyl N-(3-amino-3-oxo-2-piperazin-1-ylpropyl)carbamate
CID 102730712
2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid
CID 174209258

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid (CID 90006182) is 4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid is NC(=O)C(CC(=O)O)N1CCNCCN(C(CC(=O)O)C(N)=O)CCN(C(CC(=O)O)C(N)=O)CC1.
What is the InChIKey of 4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid?
The InChIKey is XUFNFWCFQWBPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O9/c21-18(34)12(9-15(28)29)25-3-1-24-2-4-26(13(19(22)35)10-16(30)31)6-8-27(7-5-25)14(20(23)36)11-17(32)33/h12-14,24H,1-11H2,(H2,21,34)(H2,22,35)(H2,23,36)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid?
4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid has a molecular weight of 517.54 g/mol, XLogP of -4.52, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[4,7-bis(1-amino-3-carboxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 90006182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).