2-[(8Z)-4,7-bis(carboxymethyl)-10-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid

C17H30N4O8 — CID 142768231

IUPAC2-[(8Z)-4,7-bis(carboxymethyl)-10-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
SMILESO=C(O)CN1/C=C\N(CC(O)CO)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H30N4O8/c22-13-14(23)9-18-1-3-19(10-15(24)25)5-7-21(12-17(28)29)8-6-20(4-2-18)11-16(26)27/h1,3,14,22-23H,2,4-13H2,(H,24,25)(H,26,27)(H,28,29)/b3-1-
InChIKeyMBQDUWALDKRGNY-IWQZZHSRSA-N
MW418.45 g/mol
LogP-2.71
Rot. Bonds9

About 2-[(8Z)-4,7-bis(carboxymethyl)-10-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid

2-[(8Z)-4,7-bis(carboxymethyl)-10-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid (PubChem CID 142768231) has the molecular formula C17H30N4O8 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[(8Z)-4,7-bis(carboxymethyl)-10-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(8Z)-4,7-bis(carboxymethyl)-10-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
PubChem CID142768231
Molecular FormulaC17H30N4O8
Molecular Weight418.45 g/mol
Exact Mass418.21
IUPAC Name2-[(8Z)-4,7-bis(carboxymethyl)-10-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid
SMILESO=C(O)CN1/C=C\N(CC(O)CO)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C17H30N4O8/c22-13-14(23)9-18-1-3-19(10-15(24)25)5-7-21(12-17(28)29)8-6-20(4-2-18)11-16(26)27/h1,3,14,22-23H,2,4-13H2,(H,24,25)(H,26,27)(H,28,29)/b3-1-
InChIKeyMBQDUWALDKRGNY-IWQZZHSRSA-N
XLogP-2.71
TPSA165.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 5-2.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(8Z)-4,7-bis(carboxymethyl)-10-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid?
The IUPAC name of 2-[(8Z)-4,7-bis(carboxymethyl)-10-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid (CID 142768231) is 2-[(8Z)-4,7-bis(carboxymethyl)-10-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(8Z)-4,7-bis(carboxymethyl)-10-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid?
The canonical SMILES for 2-[(8Z)-4,7-bis(carboxymethyl)-10-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid is O=C(O)CN1/C=C\N(CC(O)CO)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[(8Z)-4,7-bis(carboxymethyl)-10-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid?
The InChIKey is MBQDUWALDKRGNY-IWQZZHSRSA-N. The full InChI is InChI=1S/C17H30N4O8/c22-13-14(23)9-18-1-3-19(10-15(24)25)5-7-21(12-17(28)29)8-6-20(4-2-18)11-16(26)27/h1,3,14,22-23H,2,4-13H2,(H,24,25)(H,26,27)(H,28,29)/b3-1-.
What are the key properties of 2-[(8Z)-4,7-bis(carboxymethyl)-10-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid?
2-[(8Z)-4,7-bis(carboxymethyl)-10-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid has a molecular weight of 418.45 g/mol, XLogP of -2.71, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8Z)-4,7-bis(carboxymethyl)-10-(2,3-dihydroxypropyl)-1,4,7,10-tetrazacyclododec-8-en-1-yl]acetic acid is sourced from PubChem (CID 142768231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).