(2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide

C14H21N7O5 — CID 101486858

IUPAC(2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide
SMILESCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)NCC(N)=O
InChIInChI=1S/C14H21N7O5/c1-8(22)17-6-13(25)21-10(2-9-3-16-7-20-9)14(26)19-5-12(24)18-4-11(15)23/h3,7,10H,2,4-6H2,1H3,(H2,15,23)(H,16,20)(H,17,22)(H,18,24)(H,19,26)(H,21,25)/t10-/m0/s1
InChIKeyWRGHYFWAIHVJTE-JTQLQIEISA-N
MW367.37 g/mol
LogP-3.71
Rot. Bonds10

About (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide

(2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 101486858) has the molecular formula C14H21N7O5 and a molecular weight of 367.37 g/mol. Its IUPAC name is (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide
PubChem CID101486858
Molecular FormulaC14H21N7O5
Molecular Weight367.37 g/mol
Exact Mass367.16
IUPAC Name(2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide
SMILESCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)NCC(N)=O
InChIInChI=1S/C14H21N7O5/c1-8(22)17-6-13(25)21-10(2-9-3-16-7-20-9)14(26)19-5-12(24)18-4-11(15)23/h3,7,10H,2,4-6H2,1H3,(H2,15,23)(H,16,20)(H,17,22)(H,18,24)(H,19,26)(H,21,25)/t10-/m0/s1
InChIKeyWRGHYFWAIHVJTE-JTQLQIEISA-N
XLogP-3.71
TPSA188.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.37
LogP ≤ 5-3.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 71403967
2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175727902
2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid
CID 175902660
(2S)-2-[(2-acetamidoacetyl)amino]-3-(1H-imidazol-5-yl)-N-[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]propanamide
CID 171343212
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid
CID 15819988
2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135238695
2-[[2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid
CID 175700099
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18748440
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18485684
2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 175905805
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18480103
(2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 7282732

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide (CID 101486858) is (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide is CC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)NCC(N)=O.
What is the InChIKey of (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is WRGHYFWAIHVJTE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21N7O5/c1-8(22)17-6-13(25)21-10(2-9-3-16-7-20-9)14(26)19-5-12(24)18-4-11(15)23/h3,7,10H,2,4-6H2,1H3,(H2,15,23)(H,16,20)(H,17,22)(H,18,24)(H,19,26)(H,21,25)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide?
(2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 367.37 g/mol, XLogP of -3.71, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 101486858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).