[2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-[3-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]-4-[(2S)-2-aminopropanoyl]oxyphenyl]propanoate

C43H49N15O7 — CID 174264217

IUPAC[2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-[3-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]-4-[(2S)-2-aminopropanoyl]oxyphenyl]propanoate
SMILESC[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)Oc2ccccc2/N=N/c2ccc(NC(=O)CNC(=O)c3ccccc3)nc2N)cc1/N=N/c1ccc(NC(=O)[C@@H](N)CCCCN)nc1N
InChIInChI=1S/C43H49N15O7/c1-24(45)42(62)64-34-17-14-25(22-32(34)58-57-31-16-19-36(53-39(31)49)54-41(61)27(46)11-7-8-20-44)21-28(47)43(63)65-33-13-6-5-12-29(33)55-56-30-15-18-35(52-38(30)48)51-37(59)23-50-40(60)26-9-3-2-4-10-26/h2-6,9-10,12-19,22,24,27-28H,7-8,11,20-21,23,44-47H2,1H3,(H,50,60)(H3,48,51,52,59)(H3,49,53,54,61)/b56-55+,58-57+/t24-,27-,28-/m0/s1
InChIKeyUVHUWVJDTKYHSY-TWDFEGECSA-N
MW887.96 g/mol
LogP3.96
Rot. Bonds20

About [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-[3-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]-4-[(2S)-2-aminopropanoyl]oxyphenyl]propanoate

[2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-[3-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]-4-[(2S)-2-aminopropanoyl]oxyphenyl]propanoate (PubChem CID 174264217) has the molecular formula C43H49N15O7 and a molecular weight of 887.96 g/mol. Its IUPAC name is [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-[3-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]-4-[(2S)-2-aminopropanoyl]oxyphenyl]propanoate.

Molecular Properties

Compound Name[2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-[3-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]-4-[(2S)-2-aminopropanoyl]oxyphenyl]propanoate
PubChem CID174264217
Molecular FormulaC43H49N15O7
Molecular Weight887.96 g/mol
Exact Mass887.39
IUPAC Name[2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-[3-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]-4-[(2S)-2-aminopropanoyl]oxyphenyl]propanoate
SMILESC[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)Oc2ccccc2/N=N/c2ccc(NC(=O)CNC(=O)c3ccccc3)nc2N)cc1/N=N/c1ccc(NC(=O)[C@@H](N)CCCCN)nc1N
InChIInChI=1S/C43H49N15O7/c1-24(45)42(62)64-34-17-14-25(22-32(34)58-57-31-16-19-36(53-39(31)49)54-41(61)27(46)11-7-8-20-44)21-28(47)43(63)65-33-13-6-5-12-29(33)55-56-30-15-18-35(52-38(30)48)51-37(59)23-50-40(60)26-9-3-2-4-10-26/h2-6,9-10,12-19,22,24,27-28H,7-8,11,20-21,23,44-47H2,1H3,(H,50,60)(H3,48,51,52,59)(H3,49,53,54,61)/b56-55+,58-57+/t24-,27-,28-/m0/s1
InChIKeyUVHUWVJDTKYHSY-TWDFEGECSA-N
XLogP3.96
TPSA371.24 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.96
LogP ≤ 53.96
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-[3-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]-4-[(2S)-2-aminopropanoyl]oxyphenyl]propanoate with MolForge

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Related Compounds

[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-methylpropanoate
CID 174260521
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] dihydrogen phosphate
CID 174260835
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-hydroxypropanoate
CID 174263867
[2-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]phenyl] 2-pyrrolidin-1-ylacetate
CID 164908728
[2-[[2-amino-6-[[2-(methylamino)acetyl]amino]-3-pyridinyl]diazenyl]phenyl] 3-methylbutanoate
CID 174263736
[2-[[2-amino-6-[(2-aminoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-3-hydroxy-2-methylpropanoate
CID 174261142
[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]-methylphosphinic acid
CID 174260701
2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide
CID 164908599
1-[2-[[2-amino-6-[[(2S)-2-aminopropanoyl]amino]-3-pyridinyl]diazenyl]phenoxy]ethyl propan-2-yl carbonate
CID 164908836
2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid
CID 78480818
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
CID 7010495
1-(2-aminophenoxy)ethyl propan-2-yl carbonate;2,6-diamino-N-(5,6-diamino-2-pyridinyl)hexanamide
CID 164909178

Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-[3-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]-4-[(2S)-2-aminopropanoyl]oxyphenyl]propanoate?
The IUPAC name of [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-[3-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]-4-[(2S)-2-aminopropanoyl]oxyphenyl]propanoate (CID 174264217) is [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-[3-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]-4-[(2S)-2-aminopropanoyl]oxyphenyl]propanoate.
What is the SMILES notation for [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-[3-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]-4-[(2S)-2-aminopropanoyl]oxyphenyl]propanoate?
The canonical SMILES for [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-[3-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]-4-[(2S)-2-aminopropanoyl]oxyphenyl]propanoate is C[C@H](N)C(=O)Oc1ccc(C[C@H](N)C(=O)Oc2ccccc2/N=N/c2ccc(NC(=O)CNC(=O)c3ccccc3)nc2N)cc1/N=N/c1ccc(NC(=O)[C@@H](N)CCCCN)nc1N.
What is the InChIKey of [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-[3-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]-4-[(2S)-2-aminopropanoyl]oxyphenyl]propanoate?
The InChIKey is UVHUWVJDTKYHSY-TWDFEGECSA-N. The full InChI is InChI=1S/C43H49N15O7/c1-24(45)42(62)64-34-17-14-25(22-32(34)58-57-31-16-19-36(53-39(31)49)54-41(61)27(46)11-7-8-20-44)21-28(47)43(63)65-33-13-6-5-12-29(33)55-56-30-15-18-35(52-38(30)48)51-37(59)23-50-40(60)26-9-3-2-4-10-26/h2-6,9-10,12-19,22,24,27-28H,7-8,11,20-21,23,44-47H2,1H3,(H,50,60)(H3,48,51,52,59)(H3,49,53,54,61)/b56-55+,58-57+/t24-,27-,28-/m0/s1.
What are the key properties of [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-[3-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]-4-[(2S)-2-aminopropanoyl]oxyphenyl]propanoate?
[2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-[3-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]-4-[(2S)-2-aminopropanoyl]oxyphenyl]propanoate has a molecular weight of 887.96 g/mol, XLogP of 3.96, 20 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-6-[(2-benzamidoacetyl)amino]-3-pyridinyl]diazenyl]phenyl] (2S)-2-amino-3-[3-[[2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]-3-pyridinyl]diazenyl]-4-[(2S)-2-aminopropanoyl]oxyphenyl]propanoate is sourced from PubChem (CID 174264217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).