2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid

C17H31N5O7 — CID 18748021

IUPAC2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(N)C(C)O)C(=O)O
InChIInChI=1S/C17H31N5O7/c1-4-8(2)14(17(28)29)22-15(26)10(5-6-11(18)24)21-12(25)7-20-16(27)13(19)9(3)23/h8-10,13-14,23H,4-7,19H2,1-3H3,(H2,18,24)(H,20,27)(H,21,25)(H,22,26)(H,28,29)
InChIKeyMDANXFICBFAHEA-UHFFFAOYSA-N
MW417.46 g/mol
LogP-2.82
Rot. Bonds13

About 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid

2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid (PubChem CID 18748021) has the molecular formula C17H31N5O7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
PubChem CID18748021
Molecular FormulaC17H31N5O7
Molecular Weight417.46 g/mol
Exact Mass417.22
IUPAC Name2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(N)C(C)O)C(=O)O
InChIInChI=1S/C17H31N5O7/c1-4-8(2)14(17(28)29)22-15(26)10(5-6-11(18)24)21-12(25)7-20-16(27)13(19)9(3)23/h8-10,13-14,23H,4-7,19H2,1-3H3,(H2,18,24)(H,20,27)(H,21,25)(H,22,26)(H,28,29)
InChIKeyMDANXFICBFAHEA-UHFFFAOYSA-N
XLogP-2.82
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 5-2.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 18294343
(2S)-5-amino-2-[[2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 145456145
5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18747938
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18297925
5-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18294531
(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 145458048
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18480503
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18480506
2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18748827
(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 145455038
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18294415
2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18293858

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid (CID 18748021) is 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(N)C(C)O)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?
The InChIKey is MDANXFICBFAHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O7/c1-4-8(2)14(17(28)29)22-15(26)10(5-6-11(18)24)21-12(25)7-20-16(27)13(19)9(3)23/h8-10,13-14,23H,4-7,19H2,1-3H3,(H2,18,24)(H,20,27)(H,21,25)(H,22,26)(H,28,29).
What are the key properties of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?
2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 417.46 g/mol, XLogP of -2.82, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18748021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).