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

C21H33N7O5S2 — CID 18254978

IUPAC2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
SMILESNC(N)=NCCCC(NC(=O)C(N)CS)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H33N7O5S2/c22-13(10-34)17(29)26-14(7-4-8-25-21(23)24)18(30)28-16(11-35)19(31)27-15(20(32)33)9-12-5-2-1-3-6-12/h1-3,5-6,13-16,34-35H,4,7-11,22H2,(H,26,29)(H,27,31)(H,28,30)(H,32,33)(H4,23,24,25)
InChIKeyZEJMMWXUNPIKQB-UHFFFAOYSA-N
MW527.67 g/mol
LogP-1.99
Rot. Bonds15

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

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18254978) has the molecular formula C21H33N7O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID18254978
Molecular FormulaC21H33N7O5S2
Molecular Weight527.67 g/mol
Exact Mass527.20
IUPAC Name2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
SMILESNC(N)=NCCCC(NC(=O)C(N)CS)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H33N7O5S2/c22-13(10-34)17(29)26-14(7-4-8-25-21(23)24)18(30)28-16(11-35)19(31)27-15(20(32)33)9-12-5-2-1-3-6-12/h1-3,5-6,13-16,34-35H,4,7-11,22H2,(H,26,29)(H,27,31)(H,28,30)(H,32,33)(H4,23,24,25)
InChIKeyZEJMMWXUNPIKQB-UHFFFAOYSA-N
XLogP-1.99
TPSA215.02 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 5-1.99
H-Bond Donors ≤ 59
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18254958
(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 175714799
3-amino-4-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18247168
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 18245761
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18259135
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18259734
3-amino-4-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18219392
2-[[2-[[5-(diaminomethylideneamino)-2-[(2,5-diamino-5-oxopentanoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 22701233
4-amino-5-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697806
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175739481
2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18240613
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18746726

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid (CID 18254978) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid is NC(N)=NCCCC(NC(=O)C(N)CS)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZEJMMWXUNPIKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O5S2/c22-13(10-34)17(29)26-14(7-4-8-25-21(23)24)18(30)28-16(11-35)19(31)27-15(20(32)33)9-12-5-2-1-3-6-12/h1-3,5-6,13-16,34-35H,4,7-11,22H2,(H,26,29)(H,27,31)(H,28,30)(H,32,33)(H4,23,24,25).
What are the key properties of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 527.67 g/mol, XLogP of -1.99, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18254978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).