(4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid;N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-N-methylbutanamide

C20H34N8O4 — CID 70269365

IUPAC(4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid;N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-N-methylbutanamide
SMILESCCCC(=O)N(C)CCc1cnc(N)[nH]1.N[C@@H](CCC(=O)O)C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C10H16N4O3.C10H18N4O/c11-8(1-2-9(15)16)10(17)13-4-3-7-5-12-6-14-7;1-3-4-9(15)14(2)6-5-8-7-12-10(11)13-8/h5-6,8H,1-4,11H2,(H,12,14)(H,13,17)(H,15,16);7H,3-6H2,1-2H3,(H3,11,12,13)/t8-;/m0./s1
InChIKeyNDKHFMVTAPQBDE-QRPNPIFTSA-N
MW450.54 g/mol
LogP0.05
Rot. Bonds12

About (4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid;N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-N-methylbutanamide

(4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid;N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-N-methylbutanamide (PubChem CID 70269365) has the molecular formula C20H34N8O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is (4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid;N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-N-methylbutanamide.

Molecular Properties

Compound Name(4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid;N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-N-methylbutanamide
PubChem CID70269365
Molecular FormulaC20H34N8O4
Molecular Weight450.54 g/mol
Exact Mass450.27
IUPAC Name(4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid;N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-N-methylbutanamide
SMILESCCCC(=O)N(C)CCc1cnc(N)[nH]1.N[C@@H](CCC(=O)O)C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C10H16N4O3.C10H18N4O/c11-8(1-2-9(15)16)10(17)13-4-3-7-5-12-6-14-7;1-3-4-9(15)14(2)6-5-8-7-12-10(11)13-8/h5-6,8H,1-4,11H2,(H,12,14)(H,13,17)(H,15,16);7H,3-6H2,1-2H3,(H3,11,12,13)/t8-;/m0./s1
InChIKeyNDKHFMVTAPQBDE-QRPNPIFTSA-N
XLogP0.05
TPSA196.11 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 50.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid;N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-N-methylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid
CID 10220386
2-amino-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxybutanamide
CID 65232146
4-amino-5-[[(E)-4-(1H-imidazol-5-yl)but-1-enyl]amino]-5-oxopentanoic acid
CID 123468131
(2S)-2-amino-N-[2-(1H-imidazol-5-yl)ethyl]-3,3-dimethylbutanamide
CID 65232379
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-aminopentanedioic acid
CID 18976964
4-amino-5-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 104894462
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 145455385
4-amino-5-[[1-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262470
5-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]hexanoic acid
CID 82849089
(2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 107567139
2-(3-aminophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 106591544
(2R)-2-amino-3-(1H-imidazol-5-yl)-N-[2-(1H-indol-2-yl)ethyl]propanamide
CID 146440140

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid;N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-N-methylbutanamide?
The IUPAC name of (4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid;N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-N-methylbutanamide (CID 70269365) is (4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid;N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-N-methylbutanamide.
What is the SMILES notation for (4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid;N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-N-methylbutanamide?
The canonical SMILES for (4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid;N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-N-methylbutanamide is CCCC(=O)N(C)CCc1cnc(N)[nH]1.N[C@@H](CCC(=O)O)C(=O)NCCc1cnc[nH]1.
What is the InChIKey of (4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid;N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-N-methylbutanamide?
The InChIKey is NDKHFMVTAPQBDE-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H16N4O3.C10H18N4O/c11-8(1-2-9(15)16)10(17)13-4-3-7-5-12-6-14-7;1-3-4-9(15)14(2)6-5-8-7-12-10(11)13-8/h5-6,8H,1-4,11H2,(H,12,14)(H,13,17)(H,15,16);7H,3-6H2,1-2H3,(H3,11,12,13)/t8-;/m0./s1.
What are the key properties of (4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid;N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-N-methylbutanamide?
(4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid;N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-N-methylbutanamide has a molecular weight of 450.54 g/mol, XLogP of 0.05, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid;N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-N-methylbutanamide is sourced from PubChem (CID 70269365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).