(2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone

C30H42N6O5S — CID 135099634

About (2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone

(2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone (PubChem CID 135099634) has the molecular formula C30H42N6O5S and a molecular weight of 598.77 g/mol. Its IUPAC name is (2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone.

Molecular Properties

• Compound Name: (2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
• PubChem CID: 135099634
• Molecular Formula: C30H42N6O5S
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.29
• IUPAC Name: (2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone
• SMILES: Cc1nc(CC(=O)N2CCCNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCC2)cs1
• InChI: InChI=1S/C30H42N6O5S/c1-19(2)27-30(41)31-13-9-15-36(26(38)17-23-18-42-21(4)33-23)14-8-12-25(37)34-24(16-22-10-6-5-7-11-22)29(40)32-20(3)28(39)35-27/h5-7,10-11,18-20,24,27H,8-9,12-17H2,1-4H3,(H,31,41)(H,32,40)(H,34,37)(H,35,39)/t20-,24+,27-/m1/s1
• InChIKey: QLVLNPFIPOKEGB-WMVAVLGLSA-N
• XLogP: 1.50
• TPSA: 149.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?

The IUPAC name of (2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone (CID 135099634) is (2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone.

What is the SMILES notation for (2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?

The canonical SMILES for (2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone is Cc1nc(CC(=O)N2CCCNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCC2)cs1.

What is the InChIKey of (2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?

The InChIKey is QLVLNPFIPOKEGB-WMVAVLGLSA-N. The full InChI is InChI=1S/C30H42N6O5S/c1-19(2)27-30(41)31-13-9-15-36(26(38)17-23-18-42-21(4)33-23)14-8-12-25(37)34-24(16-22-10-6-5-7-11-22)29(40)32-20(3)28(39)35-27/h5-7,10-11,18-20,24,27H,8-9,12-17H2,1-4H3,(H,31,41)(H,32,40)(H,34,37)(H,35,39)/t20-,24+,27-/m1/s1.

What are the key properties of (2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone?

(2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone has a molecular weight of 598.77 g/mol, XLogP of 1.50, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8R)-2-benzyl-5-methyl-14-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-8-propan-2-yl-1,4,7,10,14-pentazacyclooctadecane-3,6,9,18-tetrone is sourced from PubChem (CID 135099634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).