2H-thiazet-4-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylhexan-2-yl]carbamate;toluene

C40H57N7O5S2 — CID 143613784

About 2H-thiazet-4-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylhexan-2-yl]carbamate;toluene

2H-thiazet-4-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylhexan-2-yl]carbamate;toluene (PubChem CID 143613784) has the molecular formula C40H57N7O5S2 and a molecular weight of 780.07 g/mol. Its IUPAC name is 2H-thiazet-4-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylhexan-2-yl]carbamate;toluene.

Molecular Properties

• Compound Name: 2H-thiazet-4-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylhexan-2-yl]carbamate;toluene
• PubChem CID: 143613784
• Molecular Formula: C40H57N7O5S2
• Molecular Weight: 780.07 g/mol
• Exact Mass: 779.39
• IUPAC Name: 2H-thiazet-4-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylhexan-2-yl]carbamate;toluene
• SMILES: CC(CCC(Cc1ccccc1)NC(=O)OCc1c[nH]s1)NC(=O)C(CCN1CCOCC1)NC(=O)N(C)Cc1csc(C(C)C)n1.Cc1ccccc1
• InChI: InChI=1S/C33H49N7O5S2.C7H8/c1-23(2)31-36-27(22-46-31)20-39(4)32(42)38-29(12-13-40-14-16-44-17-15-40)30(41)35-24(3)10-11-26(18-25-8-6-5-7-9-25)37-33(43)45-21-28-19-34-47-28;1-7-5-3-2-4-6-7/h5-9,19,22-24,26,29,34H,10-18,20-21H2,1-4H3,(H,35,41)(H,37,43)(H,38,42);2-6H,1H3
• InChIKey: KFMBVBCGETVUQB-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 140.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.07
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2H-thiazet-4-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylhexan-2-yl]carbamate;toluene?

The IUPAC name of 2H-thiazet-4-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylhexan-2-yl]carbamate;toluene (CID 143613784) is 2H-thiazet-4-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylhexan-2-yl]carbamate;toluene.

What is the SMILES notation for 2H-thiazet-4-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylhexan-2-yl]carbamate;toluene?

The canonical SMILES for 2H-thiazet-4-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylhexan-2-yl]carbamate;toluene is CC(CCC(Cc1ccccc1)NC(=O)OCc1c[nH]s1)NC(=O)C(CCN1CCOCC1)NC(=O)N(C)Cc1csc(C(C)C)n1.Cc1ccccc1.

What is the InChIKey of 2H-thiazet-4-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylhexan-2-yl]carbamate;toluene?

The InChIKey is KFMBVBCGETVUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N7O5S2.C7H8/c1-23(2)31-36-27(22-46-31)20-39(4)32(42)38-29(12-13-40-14-16-44-17-15-40)30(41)35-24(3)10-11-26(18-25-8-6-5-7-9-25)37-33(43)45-21-28-19-34-47-28;1-7-5-3-2-4-6-7/h5-9,19,22-24,26,29,34H,10-18,20-21H2,1-4H3,(H,35,41)(H,37,43)(H,38,42);2-6H,1H3.

What are the key properties of 2H-thiazet-4-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylhexan-2-yl]carbamate;toluene?

2H-thiazet-4-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylhexan-2-yl]carbamate;toluene has a molecular weight of 780.07 g/mol, XLogP of 6.71, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2H-thiazet-4-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylhexan-2-yl]carbamate;toluene is sourced from PubChem (CID 143613784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).