3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid

C19H35N5O7 — CID 122463672

IUPAC3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
SMILESCNC(=O)CCN1CCN(CC(=O)O)CCN(CCC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H35N5O7/c1-20-16(25)2-4-21-6-10-23(14-18(28)29)12-8-22(5-3-17(26)27)9-13-24(11-7-21)15-19(30)31/h2-15H2,1H3,(H,20,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyZGIWWZOPFWZPJO-UHFFFAOYSA-N
MW445.52 g/mol
LogP-2.01
Rot. Bonds10

About 3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid

3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (PubChem CID 122463672) has the molecular formula C19H35N5O7 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
PubChem CID122463672
Molecular FormulaC19H35N5O7
Molecular Weight445.52 g/mol
Exact Mass445.25
IUPAC Name3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
SMILESCNC(=O)CCN1CCN(CC(=O)O)CCN(CCC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H35N5O7/c1-20-16(25)2-4-21-6-10-23(14-18(28)29)12-8-22(5-3-17(26)27)9-13-24(11-7-21)15-19(30)31/h2-15H2,1H3,(H,20,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyZGIWWZOPFWZPJO-UHFFFAOYSA-N
XLogP-2.01
TPSA153.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 5-2.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The IUPAC name of 3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid (CID 122463672) is 3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid.
What is the SMILES notation for 3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The canonical SMILES for 3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is CNC(=O)CCN1CCN(CC(=O)O)CCN(CCC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
The InChIKey is ZGIWWZOPFWZPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O7/c1-20-16(25)2-4-21-6-10-23(14-18(28)29)12-8-22(5-3-17(26)27)9-13-24(11-7-21)15-19(30)31/h2-15H2,1H3,(H,20,25)(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid?
3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid has a molecular weight of 445.52 g/mol, XLogP of -2.01, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid is sourced from PubChem (CID 122463672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).