2-[4-[3-[[6-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxyhexyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C41H79N9O19 — CID 167443317

IUPAC2-[4-[3-[[6-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxyhexyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNCCN(CCN(CCN(CCCCC(O)CN(CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)CC(O)C(O)C(O)C(O)CO)CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C41H79N9O19/c42-4-6-44(24-35(58)59)8-12-46(25-36(60)61)11-7-43(23-34(56)57)5-2-1-3-30(52)19-50(22-32(54)40(68)41(69)33(55)29-51)21-31(53)20-45-9-13-47(26-37(62)63)15-17-49(28-39(66)67)18-16-48(14-10-45)27-38(64)65/h30-33,40-41,51-55,68-69H,1-29,42H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)
InChIKeyPWCIOPQZPQFABQ-UHFFFAOYSA-N
MW1002.13 g/mol
LogP-7.79
Rot. Bonds37

About 2-[4-[3-[[6-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxyhexyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[3-[[6-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxyhexyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 167443317) has the molecular formula C41H79N9O19 and a molecular weight of 1002.13 g/mol. Its IUPAC name is 2-[4-[3-[[6-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxyhexyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[[6-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxyhexyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID167443317
Molecular FormulaC41H79N9O19
Molecular Weight1002.13 g/mol
Exact Mass1001.55
IUPAC Name2-[4-[3-[[6-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxyhexyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESNCCN(CCN(CCN(CCCCC(O)CN(CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)CC(O)C(O)C(O)C(O)CO)CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C41H79N9O19/c42-4-6-44(24-35(58)59)8-12-46(25-36(60)61)11-7-43(23-34(56)57)5-2-1-3-30(52)19-50(22-32(54)40(68)41(69)33(55)29-51)21-31(53)20-45-9-13-47(26-37(62)63)15-17-49(28-39(66)67)18-16-48(14-10-45)27-38(64)65/h30-33,40-41,51-55,68-69H,1-29,42H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)
InChIKeyPWCIOPQZPQFABQ-UHFFFAOYSA-N
XLogP-7.79
TPSA417.35 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.13
LogP ≤ 5-7.79
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[[6-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxyhexyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[6-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxyhexyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[[6-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxyhexyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 167443317) is 2-[4-[3-[[6-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxyhexyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[[6-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxyhexyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[[6-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxyhexyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is NCCN(CCN(CCN(CCCCC(O)CN(CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)CC(O)C(O)C(O)C(O)CO)CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[4-[3-[[6-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxyhexyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is PWCIOPQZPQFABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79N9O19/c42-4-6-44(24-35(58)59)8-12-46(25-36(60)61)11-7-43(23-34(56)57)5-2-1-3-30(52)19-50(22-32(54)40(68)41(69)33(55)29-51)21-31(53)20-45-9-13-47(26-37(62)63)15-17-49(28-39(66)67)18-16-48(14-10-45)27-38(64)65/h30-33,40-41,51-55,68-69H,1-29,42H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67).
What are the key properties of 2-[4-[3-[[6-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxyhexyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[3-[[6-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxyhexyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1002.13 g/mol, XLogP of -7.79, 37 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[6-[2-[2-[2-aminoethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-2-hydroxyhexyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 167443317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).