2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid

C25H41N7O5S2 — CID 18310893

IUPAC2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H41N7O5S2/c1-38-13-10-17(26)21(33)30-18(9-6-12-29-25(27)28)22(34)31-19(11-14-39-2)23(35)32-20(24(36)37)15-16-7-4-3-5-8-16/h3-5,7-8,17-20H,6,9-15,26H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)(H4,27,28,29)
InChIKeyCWIYJBYQMWAMDX-UHFFFAOYSA-N
MW583.78 g/mol
LogP-0.34
Rot. Bonds19

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18310893) has the molecular formula C25H41N7O5S2 and a molecular weight of 583.78 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
PubChem CID18310893
Molecular FormulaC25H41N7O5S2
Molecular Weight583.78 g/mol
Exact Mass583.26
IUPAC Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C25H41N7O5S2/c1-38-13-10-17(26)21(33)30-18(9-6-12-29-25(27)28)22(34)31-19(11-14-39-2)23(35)32-20(24(36)37)15-16-7-4-3-5-8-16/h3-5,7-8,17-20H,6,9-15,26H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)(H4,27,28,29)
InChIKeyCWIYJBYQMWAMDX-UHFFFAOYSA-N
XLogP-0.34
TPSA215.02 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 5-0.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18310952
4-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18310753
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 124579426
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18259913
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19997782
2-[[5-(diaminomethylideneamino)-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22657297
(2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 94864176
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18310918
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18245769
acetic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid;hydrate
CID 67370327
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18246047
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18310907

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid (CID 18310893) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid is CSCCC(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is CWIYJBYQMWAMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N7O5S2/c1-38-13-10-17(26)21(33)30-18(9-6-12-29-25(27)28)22(34)31-19(11-14-39-2)23(35)32-20(24(36)37)15-16-7-4-3-5-8-16/h3-5,7-8,17-20H,6,9-15,26H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)(H4,27,28,29).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 583.78 g/mol, XLogP of -0.34, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18310893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).