diethyl (2S)-2-[[4-[(7-amino-3,4,5,6,8,10,11,13-octazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-12-yl)methylamino]benzoyl]amino]pentanedioate

C22H25N11O5 — CID 131880141

IUPACdiethyl (2S)-2-[[4-[(7-amino-3,4,5,6,8,10,11,13-octazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-12-yl)methylamino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2nnc3nc(N)n4nnnc4c3n2)cc1)C(=O)OCC
InChIInChI=1S/C22H25N11O5/c1-3-37-16(34)10-9-14(21(36)38-4-2)25-20(35)12-5-7-13(8-6-12)24-11-15-26-17-18(29-28-15)27-22(23)33-19(17)30-31-32-33/h5-8,14,24H,3-4,9-11H2,1-2H3,(H,25,35)(H2,23,27,29)/t14-/m0/s1
InChIKeyULGCXBXMHCYMDU-AWEZNQCLSA-N
MW523.51 g/mol
LogP0.06
Rot. Bonds11

About diethyl (2S)-2-[[4-[(7-amino-3,4,5,6,8,10,11,13-octazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-12-yl)methylamino]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-[(7-amino-3,4,5,6,8,10,11,13-octazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-12-yl)methylamino]benzoyl]amino]pentanedioate (PubChem CID 131880141) has the molecular formula C22H25N11O5 and a molecular weight of 523.51 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[(7-amino-3,4,5,6,8,10,11,13-octazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-12-yl)methylamino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[4-[(7-amino-3,4,5,6,8,10,11,13-octazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-12-yl)methylamino]benzoyl]amino]pentanedioate
PubChem CID131880141
Molecular FormulaC22H25N11O5
Molecular Weight523.51 g/mol
Exact Mass523.20
IUPAC Namediethyl (2S)-2-[[4-[(7-amino-3,4,5,6,8,10,11,13-octazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-12-yl)methylamino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2nnc3nc(N)n4nnnc4c3n2)cc1)C(=O)OCC
InChIInChI=1S/C22H25N11O5/c1-3-37-16(34)10-9-14(21(36)38-4-2)25-20(35)12-5-7-13(8-6-12)24-11-15-26-17-18(29-28-15)27-22(23)33-19(17)30-31-32-33/h5-8,14,24H,3-4,9-11H2,1-2H3,(H,25,35)(H2,23,27,29)/t14-/m0/s1
InChIKeyULGCXBXMHCYMDU-AWEZNQCLSA-N
XLogP0.06
TPSA214.39 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.51
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze diethyl (2S)-2-[[4-[(7-amino-3,4,5,6,8,10,11,13-octazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-12-yl)methylamino]benzoyl]amino]pentanedioate with MolForge

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Related Compounds

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CID 5475856
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
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diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
CID 12919868
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CID 3495215
diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate
CID 10070216
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diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
diethyl (2R)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
CID 40624573
diethyl (2S)-2-[[4-[(1,3-dioxoisoindol-2-yl)methylamino]benzoyl]amino]pentanedioate
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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[(7-amino-3,4,5,6,8,10,11,13-octazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-12-yl)methylamino]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[4-[(7-amino-3,4,5,6,8,10,11,13-octazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-12-yl)methylamino]benzoyl]amino]pentanedioate (CID 131880141) is diethyl (2S)-2-[[4-[(7-amino-3,4,5,6,8,10,11,13-octazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-12-yl)methylamino]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[4-[(7-amino-3,4,5,6,8,10,11,13-octazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-12-yl)methylamino]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[4-[(7-amino-3,4,5,6,8,10,11,13-octazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-12-yl)methylamino]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(NCc2nnc3nc(N)n4nnnc4c3n2)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[4-[(7-amino-3,4,5,6,8,10,11,13-octazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-12-yl)methylamino]benzoyl]amino]pentanedioate?
The InChIKey is ULGCXBXMHCYMDU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25N11O5/c1-3-37-16(34)10-9-14(21(36)38-4-2)25-20(35)12-5-7-13(8-6-12)24-11-15-26-17-18(29-28-15)27-22(23)33-19(17)30-31-32-33/h5-8,14,24H,3-4,9-11H2,1-2H3,(H,25,35)(H2,23,27,29)/t14-/m0/s1.
What are the key properties of diethyl (2S)-2-[[4-[(7-amino-3,4,5,6,8,10,11,13-octazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-12-yl)methylamino]benzoyl]amino]pentanedioate?
diethyl (2S)-2-[[4-[(7-amino-3,4,5,6,8,10,11,13-octazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-12-yl)methylamino]benzoyl]amino]pentanedioate has a molecular weight of 523.51 g/mol, XLogP of 0.06, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[4-[(7-amino-3,4,5,6,8,10,11,13-octazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-12-yl)methylamino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 131880141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).