ethyl 2-[4-[3-[benzyl(methylsulfonyl)amino]-2-hydroxypropyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C31H53N5O9S — CID 15299098

IUPACethyl 2-[4-[3-[benzyl(methylsulfonyl)amino]-2-hydroxypropyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC(=O)OCC)CCN(CC(O)CN(Cc2ccccc2)S(C)(=O)=O)CCN(CC(=O)OCC)CC1
InChIInChI=1S/C31H53N5O9S/c1-5-43-29(38)24-33-15-13-32(22-28(37)23-36(46(4,41)42)21-27-11-9-8-10-12-27)14-16-34(25-30(39)44-6-2)18-20-35(19-17-33)26-31(40)45-7-3/h8-12,28,37H,5-7,13-26H2,1-4H3
InChIKeyLCDYWVKXQBLWHE-UHFFFAOYSA-N
MW671.86 g/mol
LogP-0.28
Rot. Bonds16

About ethyl 2-[4-[3-[benzyl(methylsulfonyl)amino]-2-hydroxypropyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

ethyl 2-[4-[3-[benzyl(methylsulfonyl)amino]-2-hydroxypropyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 15299098) has the molecular formula C31H53N5O9S and a molecular weight of 671.86 g/mol. Its IUPAC name is ethyl 2-[4-[3-[benzyl(methylsulfonyl)amino]-2-hydroxypropyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[benzyl(methylsulfonyl)amino]-2-hydroxypropyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID15299098
Molecular FormulaC31H53N5O9S
Molecular Weight671.86 g/mol
Exact Mass671.36
IUPAC Nameethyl 2-[4-[3-[benzyl(methylsulfonyl)amino]-2-hydroxypropyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESCCOC(=O)CN1CCN(CC(=O)OCC)CCN(CC(O)CN(Cc2ccccc2)S(C)(=O)=O)CCN(CC(=O)OCC)CC1
InChIInChI=1S/C31H53N5O9S/c1-5-43-29(38)24-33-15-13-32(22-28(37)23-36(46(4,41)42)21-27-11-9-8-10-12-27)14-16-34(25-30(39)44-6-2)18-20-35(19-17-33)26-31(40)45-7-3/h8-12,28,37H,5-7,13-26H2,1-4H3
InChIKeyLCDYWVKXQBLWHE-UHFFFAOYSA-N
XLogP-0.28
TPSA149.47 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.86
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

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CID 67600478
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[benzyl(methylsulfonyl)amino]-2-hydroxypropyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-[benzyl(methylsulfonyl)amino]-2-hydroxypropyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 15299098) is ethyl 2-[4-[3-[benzyl(methylsulfonyl)amino]-2-hydroxypropyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[benzyl(methylsulfonyl)amino]-2-hydroxypropyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[benzyl(methylsulfonyl)amino]-2-hydroxypropyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCOC(=O)CN1CCN(CC(=O)OCC)CCN(CC(O)CN(Cc2ccccc2)S(C)(=O)=O)CCN(CC(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[4-[3-[benzyl(methylsulfonyl)amino]-2-hydroxypropyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is LCDYWVKXQBLWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N5O9S/c1-5-43-29(38)24-33-15-13-32(22-28(37)23-36(46(4,41)42)21-27-11-9-8-10-12-27)14-16-34(25-30(39)44-6-2)18-20-35(19-17-33)26-31(40)45-7-3/h8-12,28,37H,5-7,13-26H2,1-4H3.
What are the key properties of ethyl 2-[4-[3-[benzyl(methylsulfonyl)amino]-2-hydroxypropyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?
ethyl 2-[4-[3-[benzyl(methylsulfonyl)amino]-2-hydroxypropyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 671.86 g/mol, XLogP of -0.28, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[benzyl(methylsulfonyl)amino]-2-hydroxypropyl]-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 15299098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).