(4S)-4-[(2-aminooxyacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C24H41N5O9 — CID 134129188

IUPAC(4S)-4-[(2-aminooxyacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CON)C(C)C
InChIInChI=1S/C24H41N5O9/c1-13(2)11-16(24(36)37-5)27-22(34)17-7-6-10-29(17)23(35)20(14(3)4)28-21(33)15(8-9-19(31)32)26-18(30)12-38-25/h13-17,20H,6-12,25H2,1-5H3,(H,26,30)(H,27,34)(H,28,33)(H,31,32)/t15-,16-,17-,20-/m0/s1
InChIKeyPMAGVJGSFDBSBX-BOSXTWCSSA-N
MW543.62 g/mol
LogP-0.94
Rot. Bonds15

About (4S)-4-[(2-aminooxyacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[(2-aminooxyacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 134129188) has the molecular formula C24H41N5O9 and a molecular weight of 543.62 g/mol. Its IUPAC name is (4S)-4-[(2-aminooxyacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2-aminooxyacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID134129188
Molecular FormulaC24H41N5O9
Molecular Weight543.62 g/mol
Exact Mass543.29
IUPAC Name(4S)-4-[(2-aminooxyacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CON)C(C)C
InChIInChI=1S/C24H41N5O9/c1-13(2)11-16(24(36)37-5)27-22(34)17-7-6-10-29(17)23(35)20(14(3)4)28-21(33)15(8-9-19(31)32)26-18(30)12-38-25/h13-17,20H,6-12,25H2,1-5H3,(H,26,30)(H,27,34)(H,28,33)(H,31,32)/t15-,16-,17-,20-/m0/s1
InChIKeyPMAGVJGSFDBSBX-BOSXTWCSSA-N
XLogP-0.94
TPSA206.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 5-0.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S)-4-[(2-aminooxyacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18488957
2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18487020
(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]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 10123441
(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
(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
(2S)-2-[[(2R)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 162965954
2-[[1-[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 85338091
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18262354
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18252294
(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10168315
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18248893
(2S)-5-amino-2-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 162924297

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-aminooxyacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(2-aminooxyacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 134129188) is (4S)-4-[(2-aminooxyacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(2-aminooxyacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(2-aminooxyacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CON)C(C)C.
What is the InChIKey of (4S)-4-[(2-aminooxyacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is PMAGVJGSFDBSBX-BOSXTWCSSA-N. The full InChI is InChI=1S/C24H41N5O9/c1-13(2)11-16(24(36)37-5)27-22(34)17-7-6-10-29(17)23(35)20(14(3)4)28-21(33)15(8-9-19(31)32)26-18(30)12-38-25/h13-17,20H,6-12,25H2,1-5H3,(H,26,30)(H,27,34)(H,28,33)(H,31,32)/t15-,16-,17-,20-/m0/s1.
What are the key properties of (4S)-4-[(2-aminooxyacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[(2-aminooxyacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 543.62 g/mol, XLogP of -0.94, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-aminooxyacetyl)amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 134129188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).