(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2-oxopyrrolidin-3-yl]-5-oxopentanoic acid

C17H23N5O7 — CID 75204235

IUPAC(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2-oxopyrrolidin-3-yl]-5-oxopentanoic acid
SMILESNCC(=O)N[C@@H](CCC(=O)O)C(=O)[C@H]1CCN([C@@H](Cc2cnc[nH]2)C(=O)O)C1=O
InChIInChI=1S/C17H23N5O7/c18-6-13(23)21-11(1-2-14(24)25)15(26)10-3-4-22(16(10)27)12(17(28)29)5-9-7-19-8-20-9/h7-8,10-12H,1-6,18H2,(H,19,20)(H,21,23)(H,24,25)(H,28,29)/t10-,11+,12+/m1/s1
InChIKeyFAFILJOJVGVGGH-WOPDTQHZSA-N
MW409.40 g/mol
LogP-1.87
Rot. Bonds11

About (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2-oxopyrrolidin-3-yl]-5-oxopentanoic acid

(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2-oxopyrrolidin-3-yl]-5-oxopentanoic acid (PubChem CID 75204235) has the molecular formula C17H23N5O7 and a molecular weight of 409.40 g/mol. Its IUPAC name is (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2-oxopyrrolidin-3-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2-oxopyrrolidin-3-yl]-5-oxopentanoic acid
PubChem CID75204235
Molecular FormulaC17H23N5O7
Molecular Weight409.40 g/mol
Exact Mass409.16
IUPAC Name(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2-oxopyrrolidin-3-yl]-5-oxopentanoic acid
SMILESNCC(=O)N[C@@H](CCC(=O)O)C(=O)[C@H]1CCN([C@@H](Cc2cnc[nH]2)C(=O)O)C1=O
InChIInChI=1S/C17H23N5O7/c18-6-13(23)21-11(1-2-14(24)25)15(26)10-3-4-22(16(10)27)12(17(28)29)5-9-7-19-8-20-9/h7-8,10-12H,1-6,18H2,(H,19,20)(H,21,23)(H,24,25)(H,28,29)/t10-,11+,12+/m1/s1
InChIKeyFAFILJOJVGVGGH-WOPDTQHZSA-N
XLogP-1.87
TPSA195.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 5-1.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 91975658
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2,5-dioxopyrrolidin-3-yl]-5-oxopentanoic acid
CID 75203111
1-[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18488000
(4S)-4-[(2-aminoacetyl)amino]-5-[1-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid
CID 90168445
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18487931
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18486898
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18490019
(2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
CID 168707905
(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863
3-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18487954
2-[[1-[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18489747
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 145455627

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2-oxopyrrolidin-3-yl]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2-oxopyrrolidin-3-yl]-5-oxopentanoic acid (CID 75204235) is (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2-oxopyrrolidin-3-yl]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2-oxopyrrolidin-3-yl]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2-oxopyrrolidin-3-yl]-5-oxopentanoic acid is NCC(=O)N[C@@H](CCC(=O)O)C(=O)[C@H]1CCN([C@@H](Cc2cnc[nH]2)C(=O)O)C1=O.
What is the InChIKey of (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2-oxopyrrolidin-3-yl]-5-oxopentanoic acid?
The InChIKey is FAFILJOJVGVGGH-WOPDTQHZSA-N. The full InChI is InChI=1S/C17H23N5O7/c18-6-13(23)21-11(1-2-14(24)25)15(26)10-3-4-22(16(10)27)12(17(28)29)5-9-7-19-8-20-9/h7-8,10-12H,1-6,18H2,(H,19,20)(H,21,23)(H,24,25)(H,28,29)/t10-,11+,12+/m1/s1.
What are the key properties of (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2-oxopyrrolidin-3-yl]-5-oxopentanoic acid?
(4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2-oxopyrrolidin-3-yl]-5-oxopentanoic acid has a molecular weight of 409.40 g/mol, XLogP of -1.87, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-aminoacetyl)amino]-5-[(3R)-1-[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]-2-oxopyrrolidin-3-yl]-5-oxopentanoic acid is sourced from PubChem (CID 75204235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).