3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C36H66N8O10 — CID 11828789

IUPAC3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCCCNC(=O)CCN(CCCCNC(=O)CCN(CCCCN=[N+]=[N-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCC(=O)O
InChIInChI=1S/C36H66N8O10/c1-34(2,3)52-31(49)42(25-16-28(45)39-20-11-14-23-44(27-18-30(47)48)33(51)54-36(7,8)9)22-13-10-19-38-29(46)17-26-43(24-15-12-21-40-41-37)32(50)53-35(4,5)6/h10-27H2,1-9H3,(H,38,46)(H,39,45)(H,47,48)
InChIKeyIEKGQYOXZXIZBE-UHFFFAOYSA-N
MW770.97 g/mol
LogP5.84
Rot. Bonds24

About 3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 11828789) has the molecular formula C36H66N8O10 and a molecular weight of 770.97 g/mol. Its IUPAC name is 3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID11828789
Molecular FormulaC36H66N8O10
Molecular Weight770.97 g/mol
Exact Mass770.49
IUPAC Name3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N(CCCCNC(=O)CCN(CCCCNC(=O)CCN(CCCCN=[N+]=[N-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCC(=O)O
InChIInChI=1S/C36H66N8O10/c1-34(2,3)52-31(49)42(25-16-28(45)39-20-11-14-23-44(27-18-30(47)48)33(51)54-36(7,8)9)22-13-10-19-38-29(46)17-26-43(24-15-12-21-40-41-37)32(50)53-35(4,5)6/h10-27H2,1-9H3,(H,38,46)(H,39,45)(H,47,48)
InChIKeyIEKGQYOXZXIZBE-UHFFFAOYSA-N
XLogP5.84
TPSA232.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.97
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid with MolForge

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Related Compounds

tert-butyl N-(8-azidooctyl)-N-butylcarbamate
CID 58079640
2-[4-(4-azidobutoxy)butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 168833005
2-[2-[3-azidopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-methylamino]acetic acid
CID 162489554
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
2-azidoethanamine;N,N'-bis(2-azidoethyl)pentanediamide;tert-butyl N,N-bis[2-(2-azidoethylamino)-2-oxoethyl]carbamate;2-[carboxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 158429079
5-(6-azidohexylamino)-5-oxopentanoic acid
CID 58992347
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
5-(6-azidohexanoylamino)pentyl-tert-butylcarbamic acid
CID 118129737
tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate
CID 121333119
tert-butyl N-[4-[10-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]decanoylamino]butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 10580958
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
3-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 42656893

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 11828789) is 3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N(CCCCNC(=O)CCN(CCCCNC(=O)CCN(CCCCN=[N+]=[N-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCC(=O)O.
What is the InChIKey of 3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is IEKGQYOXZXIZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66N8O10/c1-34(2,3)52-31(49)42(25-16-28(45)39-20-11-14-23-44(27-18-30(47)48)33(51)54-36(7,8)9)22-13-10-19-38-29(46)17-26-43(24-15-12-21-40-41-37)32(50)53-35(4,5)6/h10-27H2,1-9H3,(H,38,46)(H,39,45)(H,47,48).
What are the key properties of 3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 770.97 g/mol, XLogP of 5.84, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-[3-[4-azidobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 11828789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).