(4S)-4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C22H36N6O8 — CID 100976812

IUPAC(4S)-4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(N)=O)C(C)C
InChIInChI=1S/C22H36N6O8/c1-11(2)18(22(36)25-12(3)19(33)24-10-16(23)30)27-20(34)14(7-8-17(31)32)26-21(35)15-6-5-9-28(15)13(4)29/h11-12,14-15,18H,5-10H2,1-4H3,(H2,23,30)(H,24,33)(H,25,36)(H,26,35)(H,27,34)(H,31,32)/t12-,14-,15-,18-/m0/s1
InChIKeyHZSDNAPCYRILKS-OWCBBSPXSA-N
MW512.56 g/mol
LogP-2.41
Rot. Bonds13

About (4S)-4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 100976812) has the molecular formula C22H36N6O8 and a molecular weight of 512.56 g/mol. Its IUPAC name is (4S)-4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID100976812
Molecular FormulaC22H36N6O8
Molecular Weight512.56 g/mol
Exact Mass512.26
IUPAC Name(4S)-4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(N)=O)C(C)C
InChIInChI=1S/C22H36N6O8/c1-11(2)18(22(36)25-12(3)19(33)24-10-16(23)30)27-20(34)14(7-8-17(31)32)26-21(35)15-6-5-9-28(15)13(4)29/h11-12,14-15,18H,5-10H2,1-4H3,(H2,23,30)(H,24,33)(H,25,36)(H,26,35)(H,27,34)(H,31,32)/t12-,14-,15-,18-/m0/s1
InChIKeyHZSDNAPCYRILKS-OWCBBSPXSA-N
XLogP-2.41
TPSA217.10 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 5-2.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 102068575
(4S)-4-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 162368889
4-acetamido-5-[[1-[[1-[[4-amino-1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 23521070
4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 142110629
2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 25151076
4-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-[[5-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-carboxybutanoyl]amino]-6-oxoheptyl]amino]-5-oxopentanoic acid
CID 139482149
(4S)-4-acetamido-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 10212759
3-[[1-[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid
CID 23520954
(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 10147359
(3S)-3-amino-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 15455061
(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 10171151
(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(propan-2-ylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 10147226

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 100976812) is (4S)-4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(N)=O)C(C)C.
What is the InChIKey of (4S)-4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is HZSDNAPCYRILKS-OWCBBSPXSA-N. The full InChI is InChI=1S/C22H36N6O8/c1-11(2)18(22(36)25-12(3)19(33)24-10-16(23)30)27-20(34)14(7-8-17(31)32)26-21(35)15-6-5-9-28(15)13(4)29/h11-12,14-15,18H,5-10H2,1-4H3,(H2,23,30)(H,24,33)(H,25,36)(H,26,35)(H,27,34)(H,31,32)/t12-,14-,15-,18-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 512.56 g/mol, XLogP of -2.41, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 100976812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).