(2S)-4-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]pentanoic acid

C18H26N4O6 — CID 171351396

IUPAC(2S)-4-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]pentanoic acid
SMILESC=CCONC(=O)Cn1ccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C18H26N4O6/c1-4-7-28-21-16(24)11-22-6-5-13(10-22)17(25)19-9-15(23)20-14(18(26)27)8-12(2)3/h4-6,10,12,14H,1,7-9,11H2,2-3H3,(H,19,25)(H,20,23)(H,21,24)(H,26,27)/t14-/m0/s1
InChIKeyAUHVLLPYWMGEBT-AWEZNQCLSA-N
MW394.43 g/mol
LogP0.07
Rot. Bonds12

About (2S)-4-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]pentanoic acid (PubChem CID 171351396) has the molecular formula C18H26N4O6 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]pentanoic acid
PubChem CID171351396
Molecular FormulaC18H26N4O6
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC Name(2S)-4-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]pentanoic acid
SMILESC=CCONC(=O)Cn1ccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C18H26N4O6/c1-4-7-28-21-16(24)11-22-6-5-13(10-22)17(25)19-9-15(23)20-14(18(26)27)8-12(2)3/h4-6,10,12,14H,1,7-9,11H2,2-3H3,(H,19,25)(H,20,23)(H,21,24)(H,26,27)/t14-/m0/s1
InChIKeyAUHVLLPYWMGEBT-AWEZNQCLSA-N
XLogP0.07
TPSA138.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]pentanoic acid (CID 171351396) is (2S)-4-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]pentanoic acid is C=CCONC(=O)Cn1ccc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-4-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]pentanoic acid?
The InChIKey is AUHVLLPYWMGEBT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N4O6/c1-4-7-28-21-16(24)11-22-6-5-13(10-22)17(25)19-9-15(23)20-14(18(26)27)8-12(2)3/h4-6,10,12,14H,1,7-9,11H2,2-3H3,(H,19,25)(H,20,23)(H,21,24)(H,26,27)/t14-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 394.43 g/mol, XLogP of 0.07, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 171351396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).