2-[4,7-bis(carboxymethyl)-10-[2-[(4-ethoxycarbonylcyclohexyl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C26H45N5O9 — CID 50993002

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[(4-ethoxycarbonylcyclohexyl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCOC(=O)C1CCC(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C26H45N5O9/c1-2-40-26(39)21-5-3-20(4-6-21)15-27-22(32)16-28-7-9-29(17-23(33)34)11-13-31(19-25(37)38)14-12-30(10-8-28)18-24(35)36/h20-21H,2-19H2,1H3,(H,27,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyVQSFSTGUQSSOCN-UHFFFAOYSA-N
MW571.67 g/mol
LogP-1.05
Rot. Bonds12

About 2-[4,7-bis(carboxymethyl)-10-[2-[(4-ethoxycarbonylcyclohexyl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[(4-ethoxycarbonylcyclohexyl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 50993002) has the molecular formula C26H45N5O9 and a molecular weight of 571.67 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[(4-ethoxycarbonylcyclohexyl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[(4-ethoxycarbonylcyclohexyl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID50993002
Molecular FormulaC26H45N5O9
Molecular Weight571.67 g/mol
Exact Mass571.32
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[(4-ethoxycarbonylcyclohexyl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCOC(=O)C1CCC(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C26H45N5O9/c1-2-40-26(39)21-5-3-20(4-6-21)15-27-22(32)16-28-7-9-29(17-23(33)34)11-13-31(19-25(37)38)14-12-30(10-8-28)18-24(35)36/h20-21H,2-19H2,1H3,(H,27,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyVQSFSTGUQSSOCN-UHFFFAOYSA-N
XLogP-1.05
TPSA180.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.67
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[(4-ethoxycarbonylcyclohexyl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[(4-ethoxycarbonylcyclohexyl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 50993002) is 2-[4,7-bis(carboxymethyl)-10-[2-[(4-ethoxycarbonylcyclohexyl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[(4-ethoxycarbonylcyclohexyl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[(4-ethoxycarbonylcyclohexyl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCOC(=O)C1CCC(CNC(=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-[(4-ethoxycarbonylcyclohexyl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is VQSFSTGUQSSOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N5O9/c1-2-40-26(39)21-5-3-20(4-6-21)15-27-22(32)16-28-7-9-29(17-23(33)34)11-13-31(19-25(37)38)14-12-30(10-8-28)18-24(35)36/h20-21H,2-19H2,1H3,(H,27,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[(4-ethoxycarbonylcyclohexyl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[(4-ethoxycarbonylcyclohexyl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 571.67 g/mol, XLogP of -1.05, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[(4-ethoxycarbonylcyclohexyl)methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 50993002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).