(3S)-3-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C22H33N7O9 — CID 11606295

IUPAC(3S)-3-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)C(C)C
InChIInChI=1S/C22H33N7O9/c1-10(2)18(21(36)28-15(22(37)38)6-12-8-24-9-25-12)29-20(35)14(7-17(32)33)27-19(34)13(26-11(3)30)4-5-16(23)31/h8-10,13-15,18H,4-7H2,1-3H3,(H2,23,31)(H,24,25)(H,26,30)(H,27,34)(H,28,36)(H,29,35)(H,32,33)(H,37,38)/t13-,14-,15-,18-/m0/s1
InChIKeyQNZANUZIBYJBIN-XSWJXKHESA-N
MW539.55 g/mol
LogP-2.61
Rot. Bonds16

About (3S)-3-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 11606295) has the molecular formula C22H33N7O9 and a molecular weight of 539.55 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID11606295
Molecular FormulaC22H33N7O9
Molecular Weight539.55 g/mol
Exact Mass539.23
IUPAC Name(3S)-3-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)C(C)C
InChIInChI=1S/C22H33N7O9/c1-10(2)18(21(36)28-15(22(37)38)6-12-8-24-9-25-12)29-20(35)14(7-17(32)33)27-19(34)13(26-11(3)30)4-5-16(23)31/h8-10,13-15,18H,4-7H2,1-3H3,(H2,23,31)(H,24,25)(H,26,30)(H,27,34)(H,28,36)(H,29,35)(H,32,33)(H,37,38)/t13-,14-,15-,18-/m0/s1
InChIKeyQNZANUZIBYJBIN-XSWJXKHESA-N
XLogP-2.61
TPSA262.77 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 5-2.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 11606295) is (3S)-3-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)C(C)C.
What is the InChIKey of (3S)-3-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is QNZANUZIBYJBIN-XSWJXKHESA-N. The full InChI is InChI=1S/C22H33N7O9/c1-10(2)18(21(36)28-15(22(37)38)6-12-8-24-9-25-12)29-20(35)14(7-17(32)33)27-19(34)13(26-11(3)30)4-5-16(23)31/h8-10,13-15,18H,4-7H2,1-3H3,(H2,23,31)(H,24,25)(H,26,30)(H,27,34)(H,28,36)(H,29,35)(H,32,33)(H,37,38)/t13-,14-,15-,18-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 539.55 g/mol, XLogP of -2.61, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11606295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).