methyl 2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate

C31H52N4O5S — CID 134489598

IUPACmethyl 2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCC/C=C/CN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)OC)cs1)C(C)C
InChIInChI=1S/C31H52N4O5S/c1-9-12-14-18-35(30(37)27(22(6)10-2)33-28(36)24-16-13-15-17-34(24)7)25(21(4)5)19-26(40-11-3)29-32-23(20-41-29)31(38)39-8/h12,14,20-22,24-27H,9-11,13,15-19H2,1-8H3,(H,33,36)/b14-12+/t22?,24-,25-,26-,27+/m1/s1
InChIKeyBFAOAXOSPFUGAK-JDQDASKTSA-N
MW592.85 g/mol
LogP5.23
Rot. Bonds16

About methyl 2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate

methyl 2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 134489598) has the molecular formula C31H52N4O5S and a molecular weight of 592.85 g/mol. Its IUPAC name is methyl 2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate
PubChem CID134489598
Molecular FormulaC31H52N4O5S
Molecular Weight592.85 g/mol
Exact Mass592.37
IUPAC Namemethyl 2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCC/C=C/CN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)OC)cs1)C(C)C
InChIInChI=1S/C31H52N4O5S/c1-9-12-14-18-35(30(37)27(22(6)10-2)33-28(36)24-16-13-15-17-34(24)7)25(21(4)5)19-26(40-11-3)29-32-23(20-41-29)31(38)39-8/h12,14,20-22,24-27H,9-11,13,15-19H2,1-8H3,(H,33,36)/b14-12+/t22?,24-,25-,26-,27+/m1/s1
InChIKeyBFAOAXOSPFUGAK-JDQDASKTSA-N
XLogP5.23
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.85
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate (CID 134489598) is methyl 2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate is CC/C=C/CN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)OC)cs1)C(C)C.
What is the InChIKey of methyl 2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is BFAOAXOSPFUGAK-JDQDASKTSA-N. The full InChI is InChI=1S/C31H52N4O5S/c1-9-12-14-18-35(30(37)27(22(6)10-2)33-28(36)24-16-13-15-17-34(24)7)25(21(4)5)19-26(40-11-3)29-32-23(20-41-29)31(38)39-8/h12,14,20-22,24-27H,9-11,13,15-19H2,1-8H3,(H,33,36)/b14-12+/t22?,24-,25-,26-,27+/m1/s1.
What are the key properties of methyl 2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 592.85 g/mol, XLogP of 5.23, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R)-1-ethoxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[(E)-pent-2-enyl]amino]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 134489598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).