2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

C16H29N5O6 — CID 23054998

IUPAC2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)CN)C(=O)O
InChIInChI=1S/C16H29N5O6/c1-8(2)6-11(16(26)27)21-15(25)10(4-5-12(18)22)20-14(24)9(3)19-13(23)7-17/h8-11H,4-7,17H2,1-3H3,(H2,18,22)(H,19,23)(H,20,24)(H,21,25)(H,26,27)
InChIKeyVTHXQQXXKVQBCO-UHFFFAOYSA-N
MW387.44 g/mol
LogP-2.18
Rot. Bonds12

About 2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid

2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (PubChem CID 23054998) has the molecular formula C16H29N5O6 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
PubChem CID23054998
Molecular FormulaC16H29N5O6
Molecular Weight387.44 g/mol
Exact Mass387.21
IUPAC Name2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)CN)C(=O)O
InChIInChI=1S/C16H29N5O6/c1-8(2)6-11(16(26)27)21-15(25)10(4-5-12(18)22)20-14(24)9(3)19-13(23)7-17/h8-11H,4-7,17H2,1-3H3,(H2,18,22)(H,19,23)(H,20,24)(H,21,25)(H,26,27)
InChIKeyVTHXQQXXKVQBCO-UHFFFAOYSA-N
XLogP-2.18
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 5-2.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

5-amino-2-[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid
CID 22619185
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18487216
2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18488815
2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18488804
2-[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]propanoylamino]butanedioic acid
CID 18487130
2-[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 23182429
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18486541
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18487343
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18488920
5-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18485128
2-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18224298
5-amino-2-[[5-amino-2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 22702581

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid (CID 23054998) is 2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)CN)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is VTHXQQXXKVQBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O6/c1-8(2)6-11(16(26)27)21-15(25)10(4-5-12(18)22)20-14(24)9(3)19-13(23)7-17/h8-11H,4-7,17H2,1-3H3,(H2,18,22)(H,19,23)(H,20,24)(H,21,25)(H,26,27).
What are the key properties of 2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid?
2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 387.44 g/mol, XLogP of -2.18, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-5-oxopentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23054998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).