4-amino-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide

C27H45N5O4S — CID 40586415

About 4-amino-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40586415) has the molecular formula C27H45N5O4S and a molecular weight of 535.76 g/mol. Its IUPAC name is 4-amino-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 40586415
• Molecular Formula: C27H45N5O4S
• Molecular Weight: 535.76 g/mol
• Exact Mass: 535.32
• IUPAC Name: 4-amino-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide
• SMILES: CC(C)CCNC(=O)[C@@H](CC(C)C)N(C[C@@H]1CCCO1)C(=O)c1snc(C(=O)NC2CCCCC2)c1N
• InChI: InChI=1S/C27H45N5O4S/c1-17(2)12-13-29-25(33)21(15-18(3)4)32(16-20-11-8-14-36-20)27(35)24-22(28)23(31-37-24)26(34)30-19-9-6-5-7-10-19/h17-21H,5-16,28H2,1-4H3,(H,29,33)(H,30,34)/t20-,21+/m0/s1
• InChIKey: GFOSMCOTJZGBKP-LEWJYISDSA-N
• XLogP: 3.99
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.76
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide (CID 40586415) is 4-amino-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide is CC(C)CCNC(=O)[C@@H](CC(C)C)N(C[C@@H]1CCCO1)C(=O)c1snc(C(=O)NC2CCCCC2)c1N.

What is the InChIKey of 4-amino-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is GFOSMCOTJZGBKP-LEWJYISDSA-N. The full InChI is InChI=1S/C27H45N5O4S/c1-17(2)12-13-29-25(33)21(15-18(3)4)32(16-20-11-8-14-36-20)27(35)24-22(28)23(31-37-24)26(34)30-19-9-6-5-7-10-19/h17-21H,5-16,28H2,1-4H3,(H,29,33)(H,30,34)/t20-,21+/m0/s1.

What are the key properties of 4-amino-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide?

4-amino-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 535.76 g/mol, XLogP of 3.99, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-N-cyclohexyl-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-[[(2S)-oxolan-2-yl]methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40586415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).