2-[4,10-bis(carboxymethyl)-2,12-dioxo-1,4,7,10,13-pentazacycloheptadec-15-en-7-yl]acetic acid

C18H29N5O8 — CID 54379393

IUPAC2-[4,10-bis(carboxymethyl)-2,12-dioxo-1,4,7,10,13-pentazacycloheptadec-15-en-7-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CC(=O)NCC=CCNC(=O)CN(CC(=O)O)CC1
InChIInChI=1S/C18H29N5O8/c24-14-9-22(12-17(28)29)7-5-21(11-16(26)27)6-8-23(13-18(30)31)10-15(25)20-4-2-1-3-19-14/h1-2H,3-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyUYWNUNCUZTVEJQ-UHFFFAOYSA-N
MW443.46 g/mol
LogP-3.05
Rot. Bonds6

About 2-[4,10-bis(carboxymethyl)-2,12-dioxo-1,4,7,10,13-pentazacycloheptadec-15-en-7-yl]acetic acid

2-[4,10-bis(carboxymethyl)-2,12-dioxo-1,4,7,10,13-pentazacycloheptadec-15-en-7-yl]acetic acid (PubChem CID 54379393) has the molecular formula C18H29N5O8 and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-2,12-dioxo-1,4,7,10,13-pentazacycloheptadec-15-en-7-yl]acetic acid.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-2,12-dioxo-1,4,7,10,13-pentazacycloheptadec-15-en-7-yl]acetic acid
PubChem CID54379393
Molecular FormulaC18H29N5O8
Molecular Weight443.46 g/mol
Exact Mass443.20
IUPAC Name2-[4,10-bis(carboxymethyl)-2,12-dioxo-1,4,7,10,13-pentazacycloheptadec-15-en-7-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CC(=O)NCC=CCNC(=O)CN(CC(=O)O)CC1
InChIInChI=1S/C18H29N5O8/c24-14-9-22(12-17(28)29)7-5-21(11-16(26)27)6-8-23(13-18(30)31)10-15(25)20-4-2-1-3-19-14/h1-2H,3-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyUYWNUNCUZTVEJQ-UHFFFAOYSA-N
XLogP-3.05
TPSA179.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 5-3.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-2,12-dioxo-1,4,7,10,13-pentazacycloheptadec-15-en-7-yl]acetic acid?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-2,12-dioxo-1,4,7,10,13-pentazacycloheptadec-15-en-7-yl]acetic acid (CID 54379393) is 2-[4,10-bis(carboxymethyl)-2,12-dioxo-1,4,7,10,13-pentazacycloheptadec-15-en-7-yl]acetic acid.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-2,12-dioxo-1,4,7,10,13-pentazacycloheptadec-15-en-7-yl]acetic acid?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-2,12-dioxo-1,4,7,10,13-pentazacycloheptadec-15-en-7-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CC(=O)NCC=CCNC(=O)CN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-2,12-dioxo-1,4,7,10,13-pentazacycloheptadec-15-en-7-yl]acetic acid?
The InChIKey is UYWNUNCUZTVEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O8/c24-14-9-22(12-17(28)29)7-5-21(11-16(26)27)6-8-23(13-18(30)31)10-15(25)20-4-2-1-3-19-14/h1-2H,3-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 2-[4,10-bis(carboxymethyl)-2,12-dioxo-1,4,7,10,13-pentazacycloheptadec-15-en-7-yl]acetic acid?
2-[4,10-bis(carboxymethyl)-2,12-dioxo-1,4,7,10,13-pentazacycloheptadec-15-en-7-yl]acetic acid has a molecular weight of 443.46 g/mol, XLogP of -3.05, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-2,12-dioxo-1,4,7,10,13-pentazacycloheptadec-15-en-7-yl]acetic acid is sourced from PubChem (CID 54379393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).