2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetic acid

C17H31N5O7 — CID 18483361

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

About 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetic acid

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetic acid (PubChem CID 18483361) has the molecular formula C17H31N5O7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetic acid
PubChem CID18483361
Molecular FormulaC17H31N5O7
Molecular Weight417.46 g/mol
Exact Mass417.22
IUPAC Name2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetic acid
SMILESCC(C)CC(NC(=O)C(NC(=O)C(N)CCC(N)=O)C(C)O)C(=O)NCC(=O)O
InChIInChI=1S/C17H31N5O7/c1-8(2)6-11(16(28)20-7-13(25)26)21-17(29)14(9(3)23)22-15(27)10(18)4-5-12(19)24/h8-11,14,23H,4-7,18H2,1-3H3,(H2,19,24)(H,20,28)(H,21,29)(H,22,27)(H,25,26)
InChIKeyBYMBGKKSPGGUCO-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-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18300859
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 18479487
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18220825
5-(carboxymethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18480863
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18483360
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 18483541
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18479490
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 22706542
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid
CID 18483301
5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18253095
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 22696922
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 18480687

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetic acid (CID 18483361) is 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetic acid is CC(C)CC(NC(=O)C(NC(=O)C(N)CCC(N)=O)C(C)O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetic acid?
The InChIKey is BYMBGKKSPGGUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O7/c1-8(2)6-11(16(28)20-7-13(25)26)21-17(29)14(9(3)23)22-15(27)10(18)4-5-12(19)24/h8-11,14,23H,4-7,18H2,1-3H3,(H2,19,24)(H,20,28)(H,21,29)(H,22,27)(H,25,26).
What are the key properties of 2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetic acid?
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetic 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-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 18483361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).