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

C19H28N4O6 — CID 171358050

IUPAC(2S)-4-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]pentanoic acid
SMILESC=CCONC(=O)Cn1ccc(C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C19H28N4O6/c1-5-8-29-22-16(24)11-23-7-6-14(10-23)18(26)20-13(4)17(25)21-15(19(27)28)9-12(2)3/h5-7,10,12-13,15H,1,8-9,11H2,2-4H3,(H,20,26)(H,21,25)(H,22,24)(H,27,28)/t13-,15-/m0/s1
InChIKeyBZIPDSRASNZMHR-ZFWWWQNUSA-N
MW408.46 g/mol
LogP0.46
Rot. Bonds12

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

(2S)-4-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]pentanoic acid (PubChem CID 171358050) has the molecular formula C19H28N4O6 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]pentanoic acid
PubChem CID171358050
Molecular FormulaC19H28N4O6
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name(2S)-4-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]pentanoic acid
SMILESC=CCONC(=O)Cn1ccc(C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C19H28N4O6/c1-5-8-29-22-16(24)11-23-7-6-14(10-23)18(26)20-13(4)17(25)21-15(19(27)28)9-12(2)3/h5-7,10,12-13,15H,1,8-9,11H2,2-4H3,(H,20,26)(H,21,25)(H,22,24)(H,27,28)/t13-,15-/m0/s1
InChIKeyBZIPDSRASNZMHR-ZFWWWQNUSA-N
XLogP0.46
TPSA138.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 50.46
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-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]pentanoic acid (CID 171358050) is (2S)-4-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]pentanoic acid is C=CCONC(=O)Cn1ccc(C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-4-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]pentanoic acid?
The InChIKey is BZIPDSRASNZMHR-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H28N4O6/c1-5-8-29-22-16(24)11-23-7-6-14(10-23)18(26)20-13(4)17(25)21-15(19(27)28)9-12(2)3/h5-7,10,12-13,15H,1,8-9,11H2,2-4H3,(H,20,26)(H,21,25)(H,22,24)(H,27,28)/t13-,15-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]pentanoic acid has a molecular weight of 408.46 g/mol, XLogP of 0.46, 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-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 171358050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).