[5-amino-4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium

C25H43N8O5+ — CID 163441668

IUPAC[5-amino-4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
SMILESCC(C)C(NC(=O)C(N)C(C)O)C(=O)N(C)C(Cc1ccccc1)C(=O)NC(CCC[NH+]=C(N)N)C(N)=O
InChIInChI=1S/C25H42N8O5/c1-14(2)20(32-23(37)19(26)15(3)34)24(38)33(4)18(13-16-9-6-5-7-10-16)22(36)31-17(21(27)35)11-8-12-30-25(28)29/h5-7,9-10,14-15,17-20,34H,8,11-13,26H2,1-4H3,(H2,27,35)(H,31,36)(H,32,37)(H4,28,29,30)/p+1
InChIKeyAZBYMGRFHBMJRP-UHFFFAOYSA-O
MW535.67 g/mol
LogP-3.99
Rot. Bonds15

About [5-amino-4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium

[5-amino-4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium (PubChem CID 163441668) has the molecular formula C25H43N8O5+ and a molecular weight of 535.67 g/mol. Its IUPAC name is [5-amino-4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[5-amino-4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
PubChem CID163441668
Molecular FormulaC25H43N8O5+
Molecular Weight535.67 g/mol
Exact Mass535.34
IUPAC Name[5-amino-4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
SMILESCC(C)C(NC(=O)C(N)C(C)O)C(=O)N(C)C(Cc1ccccc1)C(=O)NC(CCC[NH+]=C(N)N)C(N)=O
InChIInChI=1S/C25H42N8O5/c1-14(2)20(32-23(37)19(26)15(3)34)24(38)33(4)18(13-16-9-6-5-7-10-16)22(36)31-17(21(27)35)11-8-12-30-25(28)29/h5-7,9-10,14-15,17-20,34H,8,11-13,26H2,1-4H3,(H2,27,35)(H,31,36)(H,32,37)(H4,28,29,30)/p+1
InChIKeyAZBYMGRFHBMJRP-UHFFFAOYSA-O
XLogP-3.99
TPSA233.86 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 5-3.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

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'}

Analyze [5-amino-4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium with MolForge

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Related Compounds

(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoyl]amino]-5-oxopentanoic acid
CID 10350741
(2S)-6-acetamido-2-[[(2R)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]hexanamide
CID 70293680
[(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
CID 7018719
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18750666
2-[[2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18746287
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxydecanoyl]amino]propanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 11966985
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 19941865
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 19941768
(2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethylhept-6-ynamide
CID 163114676
(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate
CID 7009551
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide
CID 11739138
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18750671

Frequently Asked Questions

What is the IUPAC name of [5-amino-4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium?
The IUPAC name of [5-amino-4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium (CID 163441668) is [5-amino-4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium.
What is the SMILES notation for [5-amino-4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium?
The canonical SMILES for [5-amino-4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium is CC(C)C(NC(=O)C(N)C(C)O)C(=O)N(C)C(Cc1ccccc1)C(=O)NC(CCC[NH+]=C(N)N)C(N)=O.
What is the InChIKey of [5-amino-4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium?
The InChIKey is AZBYMGRFHBMJRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H42N8O5/c1-14(2)20(32-23(37)19(26)15(3)34)24(38)33(4)18(13-16-9-6-5-7-10-16)22(36)31-17(21(27)35)11-8-12-30-25(28)29/h5-7,9-10,14-15,17-20,34H,8,11-13,26H2,1-4H3,(H2,27,35)(H,31,36)(H,32,37)(H4,28,29,30)/p+1.
What are the key properties of [5-amino-4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium?
[5-amino-4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium has a molecular weight of 535.67 g/mol, XLogP of -3.99, 15 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 163441668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).