(3R)-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-4-[[(E)-2-[(2S)-2-methylpiperidin-1-yl]prop-1-enyl]iminomethyl]pent-4-enoic acid

C27H40N4O4 — CID 166842218

IUPAC(3R)-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-4-[[(E)-2-[(2S)-2-methylpiperidin-1-yl]prop-1-enyl]iminomethyl]pent-4-enoic acid
SMILESC=C(/C=N/C=C(\C)N1CCCC[C@@H]1C)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n1ccc(C)cc1=O
InChIInChI=1S/C27H40N4O4/c1-18(2)13-24(31-12-10-19(3)14-25(31)32)27(35)29-23(15-26(33)34)20(4)16-28-17-22(6)30-11-8-7-9-21(30)5/h10,12,14,16-18,21,23-24H,4,7-9,11,13,15H2,1-3,5-6H3,(H,29,35)(H,33,34)/b22-17+,28-16+/t21-,23+,24+/m0/s1
InChIKeyPWFZUVJPEQTJGB-DUZPYHGVSA-N
MW484.64 g/mol
LogP4.07
Rot. Bonds11

About (3R)-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-4-[[(E)-2-[(2S)-2-methylpiperidin-1-yl]prop-1-enyl]iminomethyl]pent-4-enoic acid

(3R)-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-4-[[(E)-2-[(2S)-2-methylpiperidin-1-yl]prop-1-enyl]iminomethyl]pent-4-enoic acid (PubChem CID 166842218) has the molecular formula C27H40N4O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is (3R)-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-4-[[(E)-2-[(2S)-2-methylpiperidin-1-yl]prop-1-enyl]iminomethyl]pent-4-enoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-4-[[(E)-2-[(2S)-2-methylpiperidin-1-yl]prop-1-enyl]iminomethyl]pent-4-enoic acid
PubChem CID166842218
Molecular FormulaC27H40N4O4
Molecular Weight484.64 g/mol
Exact Mass484.30
IUPAC Name(3R)-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-4-[[(E)-2-[(2S)-2-methylpiperidin-1-yl]prop-1-enyl]iminomethyl]pent-4-enoic acid
SMILESC=C(/C=N/C=C(\C)N1CCCC[C@@H]1C)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n1ccc(C)cc1=O
InChIInChI=1S/C27H40N4O4/c1-18(2)13-24(31-12-10-19(3)14-25(31)32)27(35)29-23(15-26(33)34)20(4)16-28-17-22(6)30-11-8-7-9-21(30)5/h10,12,14,16-18,21,23-24H,4,7-9,11,13,15H2,1-3,5-6H3,(H,29,35)(H,33,34)/b22-17+,28-16+/t21-,23+,24+/m0/s1
InChIKeyPWFZUVJPEQTJGB-DUZPYHGVSA-N
XLogP4.07
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-4-[[(E)-2-[(2S)-2-methylpiperidin-1-yl]prop-1-enyl]iminomethyl]pent-4-enoic acid?
The IUPAC name of (3R)-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-4-[[(E)-2-[(2S)-2-methylpiperidin-1-yl]prop-1-enyl]iminomethyl]pent-4-enoic acid (CID 166842218) is (3R)-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-4-[[(E)-2-[(2S)-2-methylpiperidin-1-yl]prop-1-enyl]iminomethyl]pent-4-enoic acid.
What is the SMILES notation for (3R)-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-4-[[(E)-2-[(2S)-2-methylpiperidin-1-yl]prop-1-enyl]iminomethyl]pent-4-enoic acid?
The canonical SMILES for (3R)-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-4-[[(E)-2-[(2S)-2-methylpiperidin-1-yl]prop-1-enyl]iminomethyl]pent-4-enoic acid is C=C(/C=N/C=C(\C)N1CCCC[C@@H]1C)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n1ccc(C)cc1=O.
What is the InChIKey of (3R)-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-4-[[(E)-2-[(2S)-2-methylpiperidin-1-yl]prop-1-enyl]iminomethyl]pent-4-enoic acid?
The InChIKey is PWFZUVJPEQTJGB-DUZPYHGVSA-N. The full InChI is InChI=1S/C27H40N4O4/c1-18(2)13-24(31-12-10-19(3)14-25(31)32)27(35)29-23(15-26(33)34)20(4)16-28-17-22(6)30-11-8-7-9-21(30)5/h10,12,14,16-18,21,23-24H,4,7-9,11,13,15H2,1-3,5-6H3,(H,29,35)(H,33,34)/b22-17+,28-16+/t21-,23+,24+/m0/s1.
What are the key properties of (3R)-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-4-[[(E)-2-[(2S)-2-methylpiperidin-1-yl]prop-1-enyl]iminomethyl]pent-4-enoic acid?
(3R)-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-4-[[(E)-2-[(2S)-2-methylpiperidin-1-yl]prop-1-enyl]iminomethyl]pent-4-enoic acid has a molecular weight of 484.64 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-4-[[(E)-2-[(2S)-2-methylpiperidin-1-yl]prop-1-enyl]iminomethyl]pent-4-enoic acid is sourced from PubChem (CID 166842218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).