5-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

C20H36N6O7S — CID 18296245

IUPAC5-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(N)C(=O)NC(CCSC)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C20H36N6O7S/c1-4-10(2)16(23)19(31)24-11(7-8-34-3)17(29)26-13(9-15(22)28)18(30)25-12(20(32)33)5-6-14(21)27/h10-13,16H,4-9,23H2,1-3H3,(H2,21,27)(H2,22,28)(H,24,31)(H,25,30)(H,26,29)(H,32,33)
InChIKeyPGDDDKVTOUARNS-UHFFFAOYSA-N
MW504.61 g/mol
LogP-2.21
Rot. Bonds17

About 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18296245) has the molecular formula C20H36N6O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
PubChem CID18296245
Molecular FormulaC20H36N6O7S
Molecular Weight504.61 g/mol
Exact Mass504.24
IUPAC Name5-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(N)C(=O)NC(CCSC)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C20H36N6O7S/c1-4-10(2)16(23)19(31)24-11(7-8-34-3)17(29)26-13(9-15(22)28)18(30)25-12(20(32)33)5-6-14(21)27/h10-13,16H,4-9,23H2,1-3H3,(H2,21,27)(H2,22,28)(H,24,31)(H,25,30)(H,26,29)(H,32,33)
InChIKeyPGDDDKVTOUARNS-UHFFFAOYSA-N
XLogP-2.21
TPSA236.80 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 5-2.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18221828
5-amino-2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18293855
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18294120
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18502334
5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18297642
5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18296385
(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456224
5-amino-2-[[4-amino-2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18500650
2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 61173943
4-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18750009
5-amino-2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 22656912
2-[[5-amino-2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18501522

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid (CID 18296245) is 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is CCC(C)C(N)C(=O)NC(CCSC)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is PGDDDKVTOUARNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O7S/c1-4-10(2)16(23)19(31)24-11(7-8-34-3)17(29)26-13(9-15(22)28)18(30)25-12(20(32)33)5-6-14(21)27/h10-13,16H,4-9,23H2,1-3H3,(H2,21,27)(H2,22,28)(H,24,31)(H,25,30)(H,26,29)(H,32,33).
What are the key properties of 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 504.61 g/mol, XLogP of -2.21, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18296245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).