2-[7-[3-(diaminomethylideneamino)propyl]-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid

C22H36N8O9 — CID 101460710

IUPAC2-[7-[3-(diaminomethylideneamino)propyl]-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)CN1CC(=O)N(CCCN=C(N)N)CC(=O)NCC(=O)N(CC(=O)O)CC(=O)NCC1=O
InChIInChI=1S/C22H36N8O9/c1-22(2,3)39-20(38)13-30-11-18(35)28(6-4-5-25-21(23)24)9-14(31)26-7-16(33)29(12-19(36)37)10-15(32)27-8-17(30)34/h4-13H2,1-3H3,(H,26,31)(H,27,32)(H,36,37)(H4,23,24,25)
InChIKeyKUNYGLUBFMCFII-UHFFFAOYSA-N
MW556.58 g/mol
LogP-4.19
Rot. Bonds8

About 2-[7-[3-(diaminomethylideneamino)propyl]-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid

2-[7-[3-(diaminomethylideneamino)propyl]-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid (PubChem CID 101460710) has the molecular formula C22H36N8O9 and a molecular weight of 556.58 g/mol. Its IUPAC name is 2-[7-[3-(diaminomethylideneamino)propyl]-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[3-(diaminomethylideneamino)propyl]-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid
PubChem CID101460710
Molecular FormulaC22H36N8O9
Molecular Weight556.58 g/mol
Exact Mass556.26
IUPAC Name2-[7-[3-(diaminomethylideneamino)propyl]-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)CN1CC(=O)N(CCCN=C(N)N)CC(=O)NCC(=O)N(CC(=O)O)CC(=O)NCC1=O
InChIInChI=1S/C22H36N8O9/c1-22(2,3)39-20(38)13-30-11-18(35)28(6-4-5-25-21(23)24)9-14(31)26-7-16(33)29(12-19(36)37)10-15(32)27-8-17(30)34/h4-13H2,1-3H3,(H,26,31)(H,27,32)(H,36,37)(H4,23,24,25)
InChIKeyKUNYGLUBFMCFII-UHFFFAOYSA-N
XLogP-4.19
TPSA247.13 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.58
LogP ≤ 5-4.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[7-[3-(diaminomethylideneamino)propyl]-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid with MolForge

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Related Compounds

1-(4-aminobutyl)piperazine-2,5-dione
CID 54292363
tert-butyl 2-(2-oxopiperazin-1-yl)acetate
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3-(2,5-dioxopiperazin-1-yl)-N'-hydroxypropanimidamide
CID 76587988
azane;1-butylpiperazine-2,5-dione
CID 174744496
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 66575041
tert-butyl 3-acetyl-6-(diaminomethylideneamino)hexanoate
CID 159829836
1-(3-phenoxypropyl)piperazine-2,5-dione
CID 64873257
2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid;hydrochloride
CID 67797400
tert-butyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 7016373
ethyl 2-(2,5-dioxo-4-propylpiperazin-1-yl)acetate
CID 79937200
ethane;1-propylpiperazine-2,5-dione
CID 165138491
5-(4-ethyl-2,5-dioxopiperazin-1-yl)pentanoic acid
CID 79936678

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-(diaminomethylideneamino)propyl]-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid?
The IUPAC name of 2-[7-[3-(diaminomethylideneamino)propyl]-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid (CID 101460710) is 2-[7-[3-(diaminomethylideneamino)propyl]-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-[3-(diaminomethylideneamino)propyl]-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid?
The canonical SMILES for 2-[7-[3-(diaminomethylideneamino)propyl]-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid is CC(C)(C)OC(=O)CN1CC(=O)N(CCCN=C(N)N)CC(=O)NCC(=O)N(CC(=O)O)CC(=O)NCC1=O.
What is the InChIKey of 2-[7-[3-(diaminomethylideneamino)propyl]-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid?
The InChIKey is KUNYGLUBFMCFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N8O9/c1-22(2,3)39-20(38)13-30-11-18(35)28(6-4-5-25-21(23)24)9-14(31)26-7-16(33)29(12-19(36)37)10-15(32)27-8-17(30)34/h4-13H2,1-3H3,(H,26,31)(H,27,32)(H,36,37)(H4,23,24,25).
What are the key properties of 2-[7-[3-(diaminomethylideneamino)propyl]-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid?
2-[7-[3-(diaminomethylideneamino)propyl]-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid has a molecular weight of 556.58 g/mol, XLogP of -4.19, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-(diaminomethylideneamino)propyl]-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclopentadec-1-yl]acetic acid is sourced from PubChem (CID 101460710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).