(3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C20H33N5O8 — CID 10183751

IUPAC(3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C20H33N5O8/c1-4-10(2)16(19(32)22-9-15(28)29)24-18(31)13-6-5-7-25(13)20(33)11(3)23-17(30)12(21)8-14(26)27/h10-13,16H,4-9,21H2,1-3H3,(H,22,32)(H,23,30)(H,24,31)(H,26,27)(H,28,29)/t10-,11-,12-,13-,16-/m0/s1
InChIKeyNIWBJKZVXIEKJX-YTORKDELSA-N
MW471.51 g/mol
LogP-1.98
Rot. Bonds12

About (3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10183751) has the molecular formula C20H33N5O8 and a molecular weight of 471.51 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID10183751
Molecular FormulaC20H33N5O8
Molecular Weight471.51 g/mol
Exact Mass471.23
IUPAC Name(3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)O
InChIInChI=1S/C20H33N5O8/c1-4-10(2)16(19(32)22-9-15(28)29)24-18(31)13-6-5-7-25(13)20(33)11(3)23-17(30)12(21)8-14(26)27/h10-13,16H,4-9,21H2,1-3H3,(H,22,32)(H,23,30)(H,24,31)(H,26,27)(H,28,29)/t10-,11-,12-,13-,16-/m0/s1
InChIKeyNIWBJKZVXIEKJX-YTORKDELSA-N
XLogP-1.98
TPSA208.23 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 5-1.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-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

Related Compounds

2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18742888
3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246786
2-[[1-[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18254375
1-[2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18246700
2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 101387541
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18500901
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18249491
(4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 175752726
2-[[1-[2-[2-[[2-(2-aminopropanoylamino)acetyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18759408
2-[[1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 22653164
(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 71361833
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 19997408

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 10183751) is (3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is NIWBJKZVXIEKJX-YTORKDELSA-N. The full InChI is InChI=1S/C20H33N5O8/c1-4-10(2)16(19(32)22-9-15(28)29)24-18(31)13-6-5-7-25(13)20(33)11(3)23-17(30)12(21)8-14(26)27/h10-13,16H,4-9,21H2,1-3H3,(H,22,32)(H,23,30)(H,24,31)(H,26,27)(H,28,29)/t10-,11-,12-,13-,16-/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 471.51 g/mol, XLogP of -1.98, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10183751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).