methyl 2-[4,7-bis(acetyloxymethyl)-10-(3-amino-2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C20H39N5O7 — CID 145325491

IUPACmethyl 2-[4,7-bis(acetyloxymethyl)-10-(3-amino-2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCOC(=O)CN1CCN(COC(C)=O)CCN(COC(C)=O)CCN(CC(O)CN)CC1
InChIInChI=1S/C20H39N5O7/c1-17(26)31-15-24-8-6-22(13-19(28)12-21)4-5-23(14-20(29)30-3)7-9-25(11-10-24)16-32-18(2)27/h19,28H,4-16,21H2,1-3H3
InChIKeyNDPYPWXFZDWGMT-UHFFFAOYSA-N
MW461.56 g/mol
LogP-2.26
Rot. Bonds9

About methyl 2-[4,7-bis(acetyloxymethyl)-10-(3-amino-2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

methyl 2-[4,7-bis(acetyloxymethyl)-10-(3-amino-2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 145325491) has the molecular formula C20H39N5O7 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl 2-[4,7-bis(acetyloxymethyl)-10-(3-amino-2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,7-bis(acetyloxymethyl)-10-(3-amino-2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID145325491
Molecular FormulaC20H39N5O7
Molecular Weight461.56 g/mol
Exact Mass461.28
IUPAC Namemethyl 2-[4,7-bis(acetyloxymethyl)-10-(3-amino-2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCOC(=O)CN1CCN(COC(C)=O)CCN(COC(C)=O)CCN(CC(O)CN)CC1
InChIInChI=1S/C20H39N5O7/c1-17(26)31-15-24-8-6-22(13-19(28)12-21)4-5-23(14-20(29)30-3)7-9-25(11-10-24)16-32-18(2)27/h19,28H,4-16,21H2,1-3H3
InChIKeyNDPYPWXFZDWGMT-UHFFFAOYSA-N
XLogP-2.26
TPSA138.11 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 5-2.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[4,7-bis(acetyloxymethyl)-10-(3-amino-2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-[2-hydroxy-3-[[2-hydroxy-3-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]-(2-methoxy-2-oxoethyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 155352506
2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 85360091
methyl 2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]acetate
CID 99859022
methyl 2-[4-[2-hydroxy-3-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]propyl]-7,10-bis(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 129236495
methyl 2-[10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]acetate
CID 22889204
2-[4-(2-methoxy-2-oxoethyl)piperazin-1-yl]acetic acid
CID 170916597
pyrrolidin-1-ylmethyl acetate
CID 23560806
ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 143494242
methyl 2-[4-(2-aminopropanoyl)piperazin-1-yl]acetate
CID 60953142
1-[4-(3-amino-2-hydroxypropyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 82023470
methyl 2-[4,7-bis(2-methoxy-2-oxoethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 143494239
2-[4-[3-[[3-[4,7-bis(carboxymethyl)-10-(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(2,3,4,5,6-pentahydroxyhexyl)amino]-2-hydroxypropyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 129231895

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,7-bis(acetyloxymethyl)-10-(3-amino-2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of methyl 2-[4,7-bis(acetyloxymethyl)-10-(3-amino-2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 145325491) is methyl 2-[4,7-bis(acetyloxymethyl)-10-(3-amino-2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for methyl 2-[4,7-bis(acetyloxymethyl)-10-(3-amino-2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for methyl 2-[4,7-bis(acetyloxymethyl)-10-(3-amino-2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is COC(=O)CN1CCN(COC(C)=O)CCN(COC(C)=O)CCN(CC(O)CN)CC1.
What is the InChIKey of methyl 2-[4,7-bis(acetyloxymethyl)-10-(3-amino-2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is NDPYPWXFZDWGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O7/c1-17(26)31-15-24-8-6-22(13-19(28)12-21)4-5-23(14-20(29)30-3)7-9-25(11-10-24)16-32-18(2)27/h19,28H,4-16,21H2,1-3H3.
What are the key properties of methyl 2-[4,7-bis(acetyloxymethyl)-10-(3-amino-2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
methyl 2-[4,7-bis(acetyloxymethyl)-10-(3-amino-2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 461.56 g/mol, XLogP of -2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,7-bis(acetyloxymethyl)-10-(3-amino-2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 145325491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).