2-[(2R,4R)-5-methyl-4-[[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(prop-2-enoxymethyl)amino]hexan-2-yl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide

C41H62N4O5S — CID 157147519

About 2-[(2R,4R)-5-methyl-4-[[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(prop-2-enoxymethyl)amino]hexan-2-yl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide

2-[(2R,4R)-5-methyl-4-[[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(prop-2-enoxymethyl)amino]hexan-2-yl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 157147519) has the molecular formula C41H62N4O5S and a molecular weight of 723.04 g/mol. Its IUPAC name is 2-[(2R,4R)-5-methyl-4-[[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(prop-2-enoxymethyl)amino]hexan-2-yl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2R,4R)-5-methyl-4-[[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(prop-2-enoxymethyl)amino]hexan-2-yl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 157147519
• Molecular Formula: C41H62N4O5S
• Molecular Weight: 723.04 g/mol
• Exact Mass: 722.44
• IUPAC Name: 2-[(2R,4R)-5-methyl-4-[[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(prop-2-enoxymethyl)amino]hexan-2-yl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: C=CCOCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](C)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C=O)cs1)C(C)C
• InChI: InChI=1S/C41H62N4O5S/c1-9-20-50-27-45(41(49)34(30(6)10-2)24-38(47)36-18-14-15-19-44(36)8)37(28(3)4)22-31(7)40-43-35(26-51-40)39(48)42-33(21-29(5)25-46)23-32-16-12-11-13-17-32/h9,11-13,16-17,25-26,28-31,33-34,36-37H,1,10,14-15,18-24,27H2,2-8H3,(H,42,48)/t29-,30?,31+,33+,34-,36+,37+/m0/s1
• InChIKey: KFHHAEHYDGKPMU-KQJAUWLSSA-N
• XLogP: 7.32
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.04
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-5-methyl-4-[[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(prop-2-enoxymethyl)amino]hexan-2-yl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(2R,4R)-5-methyl-4-[[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(prop-2-enoxymethyl)amino]hexan-2-yl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide (CID 157147519) is 2-[(2R,4R)-5-methyl-4-[[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(prop-2-enoxymethyl)amino]hexan-2-yl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(2R,4R)-5-methyl-4-[[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(prop-2-enoxymethyl)amino]hexan-2-yl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(2R,4R)-5-methyl-4-[[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(prop-2-enoxymethyl)amino]hexan-2-yl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide is C=CCOCN(C(=O)[C@@H](CC(=O)[C@H]1CCCCN1C)C(C)CC)[C@H](C[C@@H](C)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C=O)cs1)C(C)C.

What is the InChIKey of 2-[(2R,4R)-5-methyl-4-[[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(prop-2-enoxymethyl)amino]hexan-2-yl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is KFHHAEHYDGKPMU-KQJAUWLSSA-N. The full InChI is InChI=1S/C41H62N4O5S/c1-9-20-50-27-45(41(49)34(30(6)10-2)24-38(47)36-18-14-15-19-44(36)8)37(28(3)4)22-31(7)40-43-35(26-51-40)39(48)42-33(21-29(5)25-46)23-32-16-12-11-13-17-32/h9,11-13,16-17,25-26,28-31,33-34,36-37H,1,10,14-15,18-24,27H2,2-8H3,(H,42,48)/t29-,30?,31+,33+,34-,36+,37+/m0/s1.

What are the key properties of 2-[(2R,4R)-5-methyl-4-[[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(prop-2-enoxymethyl)amino]hexan-2-yl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide?

2-[(2R,4R)-5-methyl-4-[[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(prop-2-enoxymethyl)amino]hexan-2-yl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 723.04 g/mol, XLogP of 7.32, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4R)-5-methyl-4-[[(2S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]-(prop-2-enoxymethyl)amino]hexan-2-yl]-N-[(2R,4S)-4-methyl-5-oxo-1-phenylpentan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 157147519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).