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

C21H41N7O6S — CID 18501258

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
SMILESCCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C21H41N7O6S/c1-5-11(2)15(22)19(32)27-13(7-6-9-25-21(23)24)17(30)26-14(8-10-35-4)18(31)28-16(12(3)29)20(33)34/h11-16,29H,5-10,22H2,1-4H3,(H,26,30)(H,27,32)(H,28,31)(H,33,34)(H4,23,24,25)
InChIKeyUBMHOXRENCMQNI-UHFFFAOYSA-N
MW519.67 g/mol
LogP-1.91
Rot. Bonds17

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18501258) has the molecular formula C21H41N7O6S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
PubChem CID18501258
Molecular FormulaC21H41N7O6S
Molecular Weight519.67 g/mol
Exact Mass519.28
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
SMILESCCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C21H41N7O6S/c1-5-11(2)15(22)19(32)27-13(7-6-9-25-21(23)24)17(30)26-14(8-10-35-4)18(31)28-16(12(3)29)20(33)34/h11-16,29H,5-10,22H2,1-4H3,(H,26,30)(H,27,32)(H,28,31)(H,33,34)(H4,23,24,25)
InChIKeyUBMHOXRENCMQNI-UHFFFAOYSA-N
XLogP-1.91
TPSA235.25 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 5-1.91
H-Bond Donors ≤ 58
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid (CID 18501258) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid is CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is UBMHOXRENCMQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N7O6S/c1-5-11(2)15(22)19(32)27-13(7-6-9-25-21(23)24)17(30)26-14(8-10-35-4)18(31)28-16(12(3)29)20(33)34/h11-16,29H,5-10,22H2,1-4H3,(H,26,30)(H,27,32)(H,28,31)(H,33,34)(H4,23,24,25).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 519.67 g/mol, XLogP of -1.91, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18501258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).