4-[[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]amino]propylamino]phenyl]diazenyl]-N,N-didodecylbenzamide

C55H98N14O3 — CID 101128113

IUPAC4-[[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]amino]propylamino]phenyl]diazenyl]-N,N-didodecylbenzamide
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)c1ccc(/N=N/c2ccc(NCCCN(CCCNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)[C@@H](N)CCCN=C(N)N)cc2)cc1
InChIInChI=1S/C55H98N14O3/c1-3-5-7-9-11-13-15-17-19-21-41-68(42-22-20-18-16-14-12-10-8-6-4-2)52(71)45-29-31-47(32-30-45)66-67-48-35-33-46(34-36-48)62-39-25-43-69(53(72)50(57)28-24-38-65-55(60)61)44-26-40-63-51(70)49(56)27-23-37-64-54(58)59/h29-36,49-50,62H,3-28,37-44,56-57H2,1-2H3,(H,63,70)(H4,58,59,64)(H4,60,61,65)/b67-66+/t49-,50-/m0/s1
InChIKeyJCVCSJDWQMVJRP-HACBBYFJSA-N
MW1003.48 g/mol
LogP9.28
Rot. Bonds44

About 4-[[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]amino]propylamino]phenyl]diazenyl]-N,N-didodecylbenzamide

4-[[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]amino]propylamino]phenyl]diazenyl]-N,N-didodecylbenzamide (PubChem CID 101128113) has the molecular formula C55H98N14O3 and a molecular weight of 1003.48 g/mol. Its IUPAC name is 4-[[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]amino]propylamino]phenyl]diazenyl]-N,N-didodecylbenzamide.

Molecular Properties

Compound Name4-[[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]amino]propylamino]phenyl]diazenyl]-N,N-didodecylbenzamide
PubChem CID101128113
Molecular FormulaC55H98N14O3
Molecular Weight1003.48 g/mol
Exact Mass1002.79
IUPAC Name4-[[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]amino]propylamino]phenyl]diazenyl]-N,N-didodecylbenzamide
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)c1ccc(/N=N/c2ccc(NCCCN(CCCNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)[C@@H](N)CCCN=C(N)N)cc2)cc1
InChIInChI=1S/C55H98N14O3/c1-3-5-7-9-11-13-15-17-19-21-41-68(42-22-20-18-16-14-12-10-8-6-4-2)52(71)45-29-31-47(32-30-45)66-67-48-35-33-46(34-36-48)62-39-25-43-69(53(72)50(57)28-24-38-65-55(60)61)44-26-40-63-51(70)49(56)27-23-37-64-54(58)59/h29-36,49-50,62H,3-28,37-44,56-57H2,1-2H3,(H,63,70)(H4,58,59,64)(H4,60,61,65)/b67-66+/t49-,50-/m0/s1
InChIKeyJCVCSJDWQMVJRP-HACBBYFJSA-N
XLogP9.28
TPSA287.31 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.48
LogP ≤ 59.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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

Analyze 4-[[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]amino]propylamino]phenyl]diazenyl]-N,N-didodecylbenzamide with MolForge

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Related Compounds

2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
CID 87104546
2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
CID 123539871
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride
CID 160538070
(2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
CID 173101884
(2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
CID 142476227
4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
CID 3321705
acetic acid;2-amino-N-[10-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]decyl]-5-(diaminomethylideneamino)pentanamide
CID 54604077
2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide
CID 135364274
4-amino-N,N-didodecylbenzamide
CID 5077826
2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride
CID 161021752
(2S)-2-amino-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoic acid
CID 87289489

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]amino]propylamino]phenyl]diazenyl]-N,N-didodecylbenzamide?
The IUPAC name of 4-[[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]amino]propylamino]phenyl]diazenyl]-N,N-didodecylbenzamide (CID 101128113) is 4-[[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]amino]propylamino]phenyl]diazenyl]-N,N-didodecylbenzamide.
What is the SMILES notation for 4-[[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]amino]propylamino]phenyl]diazenyl]-N,N-didodecylbenzamide?
The canonical SMILES for 4-[[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]amino]propylamino]phenyl]diazenyl]-N,N-didodecylbenzamide is CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)c1ccc(/N=N/c2ccc(NCCCN(CCCNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)[C@@H](N)CCCN=C(N)N)cc2)cc1.
What is the InChIKey of 4-[[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]amino]propylamino]phenyl]diazenyl]-N,N-didodecylbenzamide?
The InChIKey is JCVCSJDWQMVJRP-HACBBYFJSA-N. The full InChI is InChI=1S/C55H98N14O3/c1-3-5-7-9-11-13-15-17-19-21-41-68(42-22-20-18-16-14-12-10-8-6-4-2)52(71)45-29-31-47(32-30-45)66-67-48-35-33-46(34-36-48)62-39-25-43-69(53(72)50(57)28-24-38-65-55(60)61)44-26-40-63-51(70)49(56)27-23-37-64-54(58)59/h29-36,49-50,62H,3-28,37-44,56-57H2,1-2H3,(H,63,70)(H4,58,59,64)(H4,60,61,65)/b67-66+/t49-,50-/m0/s1.
What are the key properties of 4-[[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]amino]propylamino]phenyl]diazenyl]-N,N-didodecylbenzamide?
4-[[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]amino]propylamino]phenyl]diazenyl]-N,N-didodecylbenzamide has a molecular weight of 1003.48 g/mol, XLogP of 9.28, 44 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]amino]propylamino]phenyl]diazenyl]-N,N-didodecylbenzamide is sourced from PubChem (CID 101128113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).