(2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid

C20H36N4O5 — CID 118613543

IUPAC(2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid
SMILESCC(=O)CC[C@H](C(=O)O)N1CCCN2CCN(CCCN(CC(=O)O)CC1)CC2
InChIInChI=1S/C20H36N4O5/c1-17(25)4-5-18(20(28)29)24-9-3-7-22-12-10-21(11-13-22)6-2-8-23(14-15-24)16-19(26)27/h18H,2-16H2,1H3,(H,26,27)(H,28,29)/t18-/m1/s1
InChIKeyVOXFKLHNXZWWHN-GOSISDBHSA-N
MW412.53 g/mol
LogP-0.09
Rot. Bonds7

About (2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid

(2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid (PubChem CID 118613543) has the molecular formula C20H36N4O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid.

Molecular Properties

Compound Name(2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid
PubChem CID118613543
Molecular FormulaC20H36N4O5
Molecular Weight412.53 g/mol
Exact Mass412.27
IUPAC Name(2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid
SMILESCC(=O)CC[C@H](C(=O)O)N1CCCN2CCN(CCCN(CC(=O)O)CC1)CC2
InChIInChI=1S/C20H36N4O5/c1-17(25)4-5-18(20(28)29)24-9-3-7-22-12-10-21(11-13-22)6-2-8-23(14-15-24)16-19(26)27/h18H,2-16H2,1H3,(H,26,27)(H,28,29)/t18-/m1/s1
InChIKeyVOXFKLHNXZWWHN-GOSISDBHSA-N
XLogP-0.09
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid with MolForge

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Related Compounds

2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid;ethane
CID 144982052
(2S)-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 162642775
2-[4,10-bis(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 177035742
5-oxo-5-(propan-2-ylamino)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 129093125
4-(4-aminophenyl)-2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]butanoic acid
CID 66829151
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxo-5-(propan-2-ylamino)pentanoic acid;2-[11-(carboxymethyl)-13-(2-methylpropyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 163850411
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
5-methylsulfanyl-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 178094289
2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
CID 15490221
2-[4,7-bis(1-carboxy-4-oxopentyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 58731525
(2R)-2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-6-methyl-5-oxohept-6-enoic acid
CID 177268550
2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid?
The IUPAC name of (2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid (CID 118613543) is (2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid.
What is the SMILES notation for (2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid?
The canonical SMILES for (2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid is CC(=O)CC[C@H](C(=O)O)N1CCCN2CCN(CCCN(CC(=O)O)CC1)CC2.
What is the InChIKey of (2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid?
The InChIKey is VOXFKLHNXZWWHN-GOSISDBHSA-N. The full InChI is InChI=1S/C20H36N4O5/c1-17(25)4-5-18(20(28)29)24-9-3-7-22-12-10-21(11-13-22)6-2-8-23(14-15-24)16-19(26)27/h18H,2-16H2,1H3,(H,26,27)(H,28,29)/t18-/m1/s1.
What are the key properties of (2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid?
(2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid has a molecular weight of 412.53 g/mol, XLogP of -0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[8-(carboxymethyl)-1,5,8,12-tetrazabicyclo[10.2.2]hexadecan-5-yl]-5-oxohexanoic acid is sourced from PubChem (CID 118613543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).