2-[4,7-bis(carboxymethyl)-10-[2-(propan-2-ylamino)prop-2-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C20H37N5O6 — CID 175623529

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-(propan-2-ylamino)prop-2-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESC=C(CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(C)C
InChIInChI=1S/C20H37N5O6/c1-16(2)21-17(3)12-22-4-6-23(13-18(26)27)8-10-25(15-20(30)31)11-9-24(7-5-22)14-19(28)29/h16,21H,3-15H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyHZDZNVYGAALAJL-UHFFFAOYSA-N
MW443.55 g/mol
LogP-1.03
Rot. Bonds10

About 2-[4,7-bis(carboxymethyl)-10-[2-(propan-2-ylamino)prop-2-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-(propan-2-ylamino)prop-2-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 175623529) has the molecular formula C20H37N5O6 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-(propan-2-ylamino)prop-2-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-(propan-2-ylamino)prop-2-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID175623529
Molecular FormulaC20H37N5O6
Molecular Weight443.55 g/mol
Exact Mass443.27
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-(propan-2-ylamino)prop-2-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESC=C(CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(C)C
InChIInChI=1S/C20H37N5O6/c1-16(2)21-17(3)12-22-4-6-23(13-18(26)27)8-10-25(15-20(30)31)11-9-24(7-5-22)14-19(28)29/h16,21H,3-15H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyHZDZNVYGAALAJL-UHFFFAOYSA-N
XLogP-1.03
TPSA136.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(propan-2-ylamino)prop-2-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-(propan-2-ylamino)prop-2-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 175623529) is 2-[4,7-bis(carboxymethyl)-10-[2-(propan-2-ylamino)prop-2-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-(propan-2-ylamino)prop-2-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-(propan-2-ylamino)prop-2-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is C=C(CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(C)C.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-(propan-2-ylamino)prop-2-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is HZDZNVYGAALAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O6/c1-16(2)21-17(3)12-22-4-6-23(13-18(26)27)8-10-25(15-20(30)31)11-9-24(7-5-22)14-19(28)29/h16,21H,3-15H2,1-2H3,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-(propan-2-ylamino)prop-2-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-(propan-2-ylamino)prop-2-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 443.55 g/mol, XLogP of -1.03, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-(propan-2-ylamino)prop-2-enyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 175623529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).