1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylpentan-2-yl]carbamate

C33H47N7O5S2 — CID 123960417

About 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylpentan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylpentan-2-yl]carbamate (PubChem CID 123960417) has the molecular formula C33H47N7O5S2 and a molecular weight of 685.92 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylpentan-2-yl]carbamate
• PubChem CID: 123960417
• Molecular Formula: C33H47N7O5S2
• Molecular Weight: 685.92 g/mol
• Exact Mass: 685.31
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylpentan-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NCCCC(Cc2ccccc2)NC(=O)OCc2cncs2)cs1
• InChI: InChI=1S/C33H47N7O5S2/c1-24(2)31-36-27(22-46-31)20-39(3)32(42)38-29(11-13-40-14-16-44-17-15-40)30(41)35-12-7-10-26(18-25-8-5-4-6-9-25)37-33(43)45-21-28-19-34-23-47-28/h4-6,8-9,19,22-24,26,29H,7,10-18,20-21H2,1-3H3,(H,35,41)(H,37,43)(H,38,42)
• InChIKey: MFKLVTQINZJRIA-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 138.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.92
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylpentan-2-yl]carbamate (CID 123960417) is 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylpentan-2-yl]carbamate.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylpentan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NCCCC(Cc2ccccc2)NC(=O)OCc2cncs2)cs1.

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

The InChIKey is MFKLVTQINZJRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O5S2/c1-24(2)31-36-27(22-46-31)20-39(3)32(42)38-29(11-13-40-14-16-44-17-15-40)30(41)35-12-7-10-26(18-25-8-5-4-6-9-25)37-33(43)45-21-28-19-34-23-47-28/h4-6,8-9,19,22-24,26,29H,7,10-18,20-21H2,1-3H3,(H,35,41)(H,37,43)(H,38,42).

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

1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylpentan-2-yl]carbamate has a molecular weight of 685.92 g/mol, XLogP of 4.39, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 123960417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).