2-[(2R,4S)-4-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

C25H41N5O4S — CID 122194536

About 2-[(2R,4S)-4-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

2-[(2R,4S)-4-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 122194536) has the molecular formula C25H41N5O4S and a molecular weight of 507.70 g/mol. Its IUPAC name is 2-[(2R,4S)-4-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2R,4S)-4-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 122194536
• Molecular Formula: C25H41N5O4S
• Molecular Weight: 507.70 g/mol
• Exact Mass: 507.29
• IUPAC Name: 2-[(2R,4S)-4-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H]1CCO[C@@H](c2nc(C(=O)NC(C)C)cs2)C1
• InChI: InChI=1S/C25H41N5O4S/c1-6-16(4)21(29-23(32)19-9-7-8-11-30(19)5)24(33)27-17-10-12-34-20(13-17)25-28-18(14-35-25)22(31)26-15(2)3/h14-17,19-21H,6-13H2,1-5H3,(H,26,31)(H,27,33)(H,29,32)/t16-,17-,19+,20+,21-/m0/s1
• InChIKey: QEULMQYFEUMUMH-VXCLMFOKSA-N
• XLogP: 2.63
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.70
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(2R,4S)-4-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (CID 122194536) is 2-[(2R,4S)-4-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(2R,4S)-4-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(2R,4S)-4-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H]1CCO[C@@H](c2nc(C(=O)NC(C)C)cs2)C1.

What is the InChIKey of 2-[(2R,4S)-4-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?

The InChIKey is QEULMQYFEUMUMH-VXCLMFOKSA-N. The full InChI is InChI=1S/C25H41N5O4S/c1-6-16(4)21(29-23(32)19-9-7-8-11-30(19)5)24(33)27-17-10-12-34-20(13-17)25-28-18(14-35-25)22(31)26-15(2)3/h14-17,19-21H,6-13H2,1-5H3,(H,26,31)(H,27,33)(H,29,32)/t16-,17-,19+,20+,21-/m0/s1.

What are the key properties of 2-[(2R,4S)-4-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?

2-[(2R,4S)-4-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 507.70 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4S)-4-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]oxan-2-yl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122194536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).