N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide

C25H45N7O2 — CID 54581604

IUPACN-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide
SMILESNCCCNCCCCNC(=O)C(CCc1ccccc1)NC(=O)CCCCCCN=C(N)N
InChIInChI=1S/C25H45N7O2/c26-16-10-18-29-17-8-9-19-30-24(34)22(15-14-21-11-4-3-5-12-21)32-23(33)13-6-1-2-7-20-31-25(27)28/h3-5,11-12,22,29H,1-2,6-10,13-20,26H2,(H,30,34)(H,32,33)(H4,27,28,31)
InChIKeyCXCMVACZRQLRBE-UHFFFAOYSA-N
MW475.68 g/mol
LogP1.16
Rot. Bonds20

About N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide

N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide (PubChem CID 54581604) has the molecular formula C25H45N7O2 and a molecular weight of 475.68 g/mol. Its IUPAC name is N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide.

Molecular Properties

Compound NameN-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide
PubChem CID54581604
Molecular FormulaC25H45N7O2
Molecular Weight475.68 g/mol
Exact Mass475.36
IUPAC NameN-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide
SMILESNCCCNCCCCNC(=O)C(CCc1ccccc1)NC(=O)CCCCCCN=C(N)N
InChIInChI=1S/C25H45N7O2/c26-16-10-18-29-17-8-9-19-30-24(34)22(15-14-21-11-4-3-5-12-21)32-23(33)13-6-1-2-7-20-31-25(27)28/h3-5,11-12,22,29H,1-2,6-10,13-20,26H2,(H,30,34)(H,32,33)(H4,27,28,31)
InChIKeyCXCMVACZRQLRBE-UHFFFAOYSA-N
XLogP1.16
TPSA160.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 51.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-[[1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 11632251
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride
CID 135364189
N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride
CID 135364280
(2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
CID 45486345
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide
CID 70277936
(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide
CID 71477955
(2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
CID 58560099
N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide
CID 14801245

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide?
The IUPAC name of N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide (CID 54581604) is N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide.
What is the SMILES notation for N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide?
The canonical SMILES for N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide is NCCCNCCCCNC(=O)C(CCc1ccccc1)NC(=O)CCCCCCN=C(N)N.
What is the InChIKey of N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide?
The InChIKey is CXCMVACZRQLRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N7O2/c26-16-10-18-29-17-8-9-19-30-24(34)22(15-14-21-11-4-3-5-12-21)32-23(33)13-6-1-2-7-20-31-25(27)28/h3-5,11-12,22,29H,1-2,6-10,13-20,26H2,(H,30,34)(H,32,33)(H4,27,28,31).
What are the key properties of N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide?
N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide has a molecular weight of 475.68 g/mol, XLogP of 1.16, 20 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide is sourced from PubChem (CID 54581604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).