N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(pyridin-2-ylmethyl)butanediamide

C28H43N5O4S — CID 54171180

About N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(pyridin-2-ylmethyl)butanediamide

N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(pyridin-2-ylmethyl)butanediamide (PubChem CID 54171180) has the molecular formula C28H43N5O4S and a molecular weight of 545.75 g/mol. Its IUPAC name is N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(pyridin-2-ylmethyl)butanediamide.

Molecular Properties

• Compound Name: N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(pyridin-2-ylmethyl)butanediamide
• PubChem CID: 54171180
• Molecular Formula: C28H43N5O4S
• Molecular Weight: 545.75 g/mol
• Exact Mass: 545.30
• IUPAC Name: N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(pyridin-2-ylmethyl)butanediamide
• SMILES: CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(Cc1csc(N)n1)C(=O)CCC(=O)NCc1ccccn1
• InChI: InChI=1S/C28H43N5O4S/c1-19(2)14-24(34)27(37)23(15-20-8-4-3-5-9-20)33(17-22-18-38-28(29)32-22)26(36)12-11-25(35)31-16-21-10-6-7-13-30-21/h6-7,10,13,18-20,23-24,27,34,37H,3-5,8-9,11-12,14-17H2,1-2H3,(H2,29,32)(H,31,35)/t23-,24-,27+/m0/s1
• InChIKey: OVDJDFJCLAZFPS-NLJOTIRTSA-N
• XLogP: 3.65
• TPSA: 141.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.75
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(pyridin-2-ylmethyl)butanediamide?

The IUPAC name of N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(pyridin-2-ylmethyl)butanediamide (CID 54171180) is N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(pyridin-2-ylmethyl)butanediamide.

What is the SMILES notation for N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(pyridin-2-ylmethyl)butanediamide?

The canonical SMILES for N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(pyridin-2-ylmethyl)butanediamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(Cc1csc(N)n1)C(=O)CCC(=O)NCc1ccccn1.

What is the InChIKey of N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(pyridin-2-ylmethyl)butanediamide?

The InChIKey is OVDJDFJCLAZFPS-NLJOTIRTSA-N. The full InChI is InChI=1S/C28H43N5O4S/c1-19(2)14-24(34)27(37)23(15-20-8-4-3-5-9-20)33(17-22-18-38-28(29)32-22)26(36)12-11-25(35)31-16-21-10-6-7-13-30-21/h6-7,10,13,18-20,23-24,27,34,37H,3-5,8-9,11-12,14-17H2,1-2H3,(H2,29,32)(H,31,35)/t23-,24-,27+/m0/s1.

What are the key properties of N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(pyridin-2-ylmethyl)butanediamide?

N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(pyridin-2-ylmethyl)butanediamide has a molecular weight of 545.75 g/mol, XLogP of 3.65, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2-amino-1,3-thiazol-4-yl)methyl]-N'-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(pyridin-2-ylmethyl)butanediamide is sourced from PubChem (CID 54171180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).