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

C33H49N7O5S2 — CID 142316562

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

1,3-thiazol-5-ylmethyl N-[4-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate;toluene (PubChem CID 142316562) has the molecular formula C33H49N7O5S2 and a molecular weight of 687.93 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[4-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate;toluene.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[4-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate;toluene
• PubChem CID: 142316562
• Molecular Formula: C33H49N7O5S2
• Molecular Weight: 687.93 g/mol
• Exact Mass: 687.32
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[4-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate;toluene
• SMILES: CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NCCCCNC(=O)OCc2cncs2)cs1.Cc1ccccc1
• InChI: InChI=1S/C26H41N7O5S2.C7H8/c1-19(2)24-30-20(17-39-24)15-32(3)25(35)31-22(6-9-33-10-12-37-13-11-33)23(34)28-7-4-5-8-29-26(36)38-16-21-14-27-18-40-21;1-7-5-3-2-4-6-7/h14,17-19,22H,4-13,15-16H2,1-3H3,(H,28,34)(H,29,36)(H,31,35);2-6H,1H3
• InChIKey: NRVOMWCHFGVERU-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 138.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.93
LogP ≤ 5	4.77
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-[4-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate;toluene?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[4-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate;toluene (CID 142316562) is 1,3-thiazol-5-ylmethyl N-[4-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate;toluene.

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

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[4-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate;toluene is CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NCCCCNC(=O)OCc2cncs2)cs1.Cc1ccccc1.

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

The InChIKey is NRVOMWCHFGVERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N7O5S2.C7H8/c1-19(2)24-30-20(17-39-24)15-32(3)25(35)31-22(6-9-33-10-12-37-13-11-33)23(34)28-7-4-5-8-29-26(36)38-16-21-14-27-18-40-21;1-7-5-3-2-4-6-7/h14,17-19,22H,4-13,15-16H2,1-3H3,(H,28,34)(H,29,36)(H,31,35);2-6H,1H3.

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

1,3-thiazol-5-ylmethyl N-[4-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate;toluene has a molecular weight of 687.93 g/mol, XLogP of 4.77, 15 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-[4-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]butyl]carbamate;toluene is sourced from PubChem (CID 142316562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).