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

C18H26N6O6 — CID 90168445

IUPAC(4S)-4-[(2-aminoacetyl)amino]-5-[1-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid
SMILESNCC(=O)N[C@@H](CCC(=O)O)C(=O)C1CC(=O)N(CC(=O)[C@@H](N)Cc2cnc[nH]2)C1
InChIInChI=1S/C18H26N6O6/c19-5-15(26)23-13(1-2-17(28)29)18(30)10-3-16(27)24(7-10)8-14(25)12(20)4-11-6-21-9-22-11/h6,9-10,12-13H,1-5,7-8,19-20H2,(H,21,22)(H,23,26)(H,28,29)/t10?,12-,13-/m0/s1
InChIKeyOBUFCFNSGYLXMS-OLPBLLBXSA-N
MW422.44 g/mol
LogP-2.43
Rot. Bonds12

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

(4S)-4-[(2-aminoacetyl)amino]-5-[1-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid (PubChem CID 90168445) has the molecular formula C18H26N6O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is (4S)-4-[(2-aminoacetyl)amino]-5-[1-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(2-aminoacetyl)amino]-5-[1-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid
PubChem CID90168445
Molecular FormulaC18H26N6O6
Molecular Weight422.44 g/mol
Exact Mass422.19
IUPAC Name(4S)-4-[(2-aminoacetyl)amino]-5-[1-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid
SMILESNCC(=O)N[C@@H](CCC(=O)O)C(=O)C1CC(=O)N(CC(=O)[C@@H](N)Cc2cnc[nH]2)C1
InChIInChI=1S/C18H26N6O6/c19-5-15(26)23-13(1-2-17(28)29)18(30)10-3-16(27)24(7-10)8-14(25)12(20)4-11-6-21-9-22-11/h6,9-10,12-13H,1-5,7-8,19-20H2,(H,21,22)(H,23,26)(H,28,29)/t10?,12-,13-/m0/s1
InChIKeyOBUFCFNSGYLXMS-OLPBLLBXSA-N
XLogP-2.43
TPSA201.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 5-2.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(4S)-4-[(2-aminoacetyl)amino]-5-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 91975658
(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18487931
(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
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18490019
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18495591
4-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 18495534
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 145455832
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
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 145455802

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[1-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid?
The IUPAC name of (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) is (4S)-4-[(2-aminoacetyl)amino]-5-[1-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(2-aminoacetyl)amino]-5-[1-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(2-aminoacetyl)amino]-5-[1-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid is NCC(=O)N[C@@H](CCC(=O)O)C(=O)C1CC(=O)N(CC(=O)[C@@H](N)Cc2cnc[nH]2)C1.
What is the InChIKey of (4S)-4-[(2-aminoacetyl)amino]-5-[1-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid?
The InChIKey is OBUFCFNSGYLXMS-OLPBLLBXSA-N. The full InChI is InChI=1S/C18H26N6O6/c19-5-15(26)23-13(1-2-17(28)29)18(30)10-3-16(27)24(7-10)8-14(25)12(20)4-11-6-21-9-22-11/h6,9-10,12-13H,1-5,7-8,19-20H2,(H,21,22)(H,23,26)(H,28,29)/t10?,12-,13-/m0/s1.
What are the key properties of (4S)-4-[(2-aminoacetyl)amino]-5-[1-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid?
(4S)-4-[(2-aminoacetyl)amino]-5-[1-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid has a molecular weight of 422.44 g/mol, XLogP of -2.43, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-aminoacetyl)amino]-5-[1-[(3S)-3-amino-4-(1H-imidazol-5-yl)-2-oxobutyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid is sourced from PubChem (CID 90168445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).