2-[3,9-bis(carboxymethyl)-12-[3-(2-hydroxyethylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid

C22H33N5O8 — CID 58085161

IUPAC2-[3,9-bis(carboxymethyl)-12-[3-(2-hydroxyethylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)Cc2ccc(CCC(=O)NCCO)c(n2)CN(CC(=O)O)CC1
InChIInChI=1S/C22H33N5O8/c28-10-5-23-19(29)4-2-16-1-3-17-11-26(14-21(32)33)8-6-25(13-20(30)31)7-9-27(15-22(34)35)12-18(16)24-17/h1,3,28H,2,4-15H2,(H,23,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyNKUKQCWKCGARMV-UHFFFAOYSA-N
MW495.53 g/mol
LogP-1.70
Rot. Bonds11

About 2-[3,9-bis(carboxymethyl)-12-[3-(2-hydroxyethylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid

2-[3,9-bis(carboxymethyl)-12-[3-(2-hydroxyethylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid (PubChem CID 58085161) has the molecular formula C22H33N5O8 and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-[3,9-bis(carboxymethyl)-12-[3-(2-hydroxyethylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3,9-bis(carboxymethyl)-12-[3-(2-hydroxyethylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid
PubChem CID58085161
Molecular FormulaC22H33N5O8
Molecular Weight495.53 g/mol
Exact Mass495.23
IUPAC Name2-[3,9-bis(carboxymethyl)-12-[3-(2-hydroxyethylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)Cc2ccc(CCC(=O)NCCO)c(n2)CN(CC(=O)O)CC1
InChIInChI=1S/C22H33N5O8/c28-10-5-23-19(29)4-2-16-1-3-17-11-26(14-21(32)33)8-6-25(13-20(30)31)7-9-27(15-22(34)35)12-18(16)24-17/h1,3,28H,2,4-15H2,(H,23,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyNKUKQCWKCGARMV-UHFFFAOYSA-N
XLogP-1.70
TPSA183.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[3,9-bis(carboxymethyl)-12-[3-(2-hydroxyethylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid with MolForge

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Related Compounds

2-[3,9-bis(carboxylatomethyl)-12-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate
CID 58085166
2-[3,9-bis(carboxymethyl)-12-(3-methyl-2-oxobutoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid
CID 171086981
2-[6,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-3-yl]-5-oxo-5-(propylamino)pentanoic acid
CID 163637486
5-[3-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]propylamino]-2-hydrazinyl-5-oxopentanoic acid
CID 166131957
5-[3-[4-[bis[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]butyl-[3-[[4-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-4-carboxybutanoyl]amino]propyl]amino]propylamino]-2-[3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]-5-oxopentanoic acid
CID 58455090
tert-butyl 2-[12-[2-(dodecylamino)-2-oxoethoxy]-3,9-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate
CID 102476587
2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
CID 18517251
2-[4-[2-(2-hydroxyethyl)phenyl]piperazin-1-yl]acetic acid
CID 57285228
2-[4-[2-[3-(2-aminophenyl)propanoylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10120062
N-(2-hydroxyethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 43509569
2-[9-(carboxymethyl)-6-propan-2-yl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid
CID 177080556
2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;ethane
CID 166074887

Frequently Asked Questions

What is the IUPAC name of 2-[3,9-bis(carboxymethyl)-12-[3-(2-hydroxyethylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid?
The IUPAC name of 2-[3,9-bis(carboxymethyl)-12-[3-(2-hydroxyethylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid (CID 58085161) is 2-[3,9-bis(carboxymethyl)-12-[3-(2-hydroxyethylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid.
What is the SMILES notation for 2-[3,9-bis(carboxymethyl)-12-[3-(2-hydroxyethylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid?
The canonical SMILES for 2-[3,9-bis(carboxymethyl)-12-[3-(2-hydroxyethylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)Cc2ccc(CCC(=O)NCCO)c(n2)CN(CC(=O)O)CC1.
What is the InChIKey of 2-[3,9-bis(carboxymethyl)-12-[3-(2-hydroxyethylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid?
The InChIKey is NKUKQCWKCGARMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O8/c28-10-5-23-19(29)4-2-16-1-3-17-11-26(14-21(32)33)8-6-25(13-20(30)31)7-9-27(15-22(34)35)12-18(16)24-17/h1,3,28H,2,4-15H2,(H,23,29)(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 2-[3,9-bis(carboxymethyl)-12-[3-(2-hydroxyethylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid?
2-[3,9-bis(carboxymethyl)-12-[3-(2-hydroxyethylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid has a molecular weight of 495.53 g/mol, XLogP of -1.70, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,9-bis(carboxymethyl)-12-[3-(2-hydroxyethylamino)-3-oxopropyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid is sourced from PubChem (CID 58085161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).