N'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide

C26H34N10O3 — CID 11656698

IUPACN'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide
SMILESNC(N)=NCCCCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCC(=O)Nc1nn[nH]n1
InChIInChI=1S/C26H34N10O3/c27-25(28)30-16-5-4-15-29-24(39)21(17-18-11-13-20(14-12-18)19-7-2-1-3-8-19)31-22(37)9-6-10-23(38)32-26-33-35-36-34-26/h1-3,7-8,11-14,21H,4-6,9-10,15-17H2,(H,29,39)(H,31,37)(H4,27,28,30)(H2,32,33,34,35,36,38)/t21-/m0/s1
InChIKeyVGVVJOWMJUWDAK-NRFANRHFSA-N
MW534.63 g/mol
LogP0.87
Rot. Bonds15

About N'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide

N'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide (PubChem CID 11656698) has the molecular formula C26H34N10O3 and a molecular weight of 534.63 g/mol. Its IUPAC name is N'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide.

Molecular Properties

Compound NameN'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide
PubChem CID11656698
Molecular FormulaC26H34N10O3
Molecular Weight534.63 g/mol
Exact Mass534.28
IUPAC NameN'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide
SMILESNC(N)=NCCCCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCC(=O)Nc1nn[nH]n1
InChIInChI=1S/C26H34N10O3/c27-25(28)30-16-5-4-15-29-24(39)21(17-18-11-13-20(14-12-18)19-7-2-1-3-8-19)31-22(37)9-6-10-23(38)32-26-33-35-36-34-26/h1-3,7-8,11-14,21H,4-6,9-10,15-17H2,(H,29,39)(H,31,37)(H4,27,28,30)(H2,32,33,34,35,36,38)/t21-/m0/s1
InChIKeyVGVVJOWMJUWDAK-NRFANRHFSA-N
XLogP0.87
TPSA206.16 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 50.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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
1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 11682835
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide
CID 175614175
N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide
CID 54581604
(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide
CID 71477955
(2R)-2-[[(2S)-3-amino-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]pentanamide
CID 10010099
(3S)-3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 71500402
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[3-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 25086953
5-[[2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-pentylpentanamide
CID 171640025
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
(2S)-2-[[(2R)-3-[4-(3-chlorophenyl)phenyl]-1-oxo-1-(2H-tetrazol-5-ylamino)propan-2-yl]amino]-3-phenylpropanoic acid
CID 90071825
(2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]pentanamide
CID 10395274

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide?
The IUPAC name of N'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide (CID 11656698) is N'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide.
What is the SMILES notation for N'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide?
The canonical SMILES for N'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide is NC(N)=NCCCCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCC(=O)Nc1nn[nH]n1.
What is the InChIKey of N'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide?
The InChIKey is VGVVJOWMJUWDAK-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34N10O3/c27-25(28)30-16-5-4-15-29-24(39)21(17-18-11-13-20(14-12-18)19-7-2-1-3-8-19)31-22(37)9-6-10-23(38)32-26-33-35-36-34-26/h1-3,7-8,11-14,21H,4-6,9-10,15-17H2,(H,29,39)(H,31,37)(H4,27,28,30)(H2,32,33,34,35,36,38)/t21-/m0/s1.
What are the key properties of N'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide?
N'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide has a molecular weight of 534.63 g/mol, XLogP of 0.87, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-N-(2H-tetrazol-5-yl)pentanediamide is sourced from PubChem (CID 11656698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).