tert-butyl N-[1-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-4-morpholin-4-yl-1-oxobutan-2-yl]carbamate

C36H49N5O6S — CID 76528530

About tert-butyl N-[1-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-4-morpholin-4-yl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-4-morpholin-4-yl-1-oxobutan-2-yl]carbamate (PubChem CID 76528530) has the molecular formula C36H49N5O6S and a molecular weight of 679.88 g/mol. Its IUPAC name is tert-butyl N-[1-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-4-morpholin-4-yl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-4-morpholin-4-yl-1-oxobutan-2-yl]carbamate
• PubChem CID: 76528530
• Molecular Formula: C36H49N5O6S
• Molecular Weight: 679.88 g/mol
• Exact Mass: 679.34
• IUPAC Name: tert-butyl N-[1-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-4-morpholin-4-yl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CCN1CCOCC1)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
• InChI: InChI=1S/C36H49N5O6S/c1-36(2,3)47-35(44)40-32(16-17-41-18-20-45-21-19-41)33(42)38-29(22-27-10-6-4-7-11-27)14-15-30(23-28-12-8-5-9-13-28)39-34(43)46-25-31-24-37-26-48-31/h4-13,24,26,29-30,32H,14-23,25H2,1-3H3,(H,38,42)(H,39,43)(H,40,44)
• InChIKey: VYELDEPLROBKLF-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 131.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.88
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-4-morpholin-4-yl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-4-morpholin-4-yl-1-oxobutan-2-yl]carbamate (CID 76528530) is tert-butyl N-[1-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-4-morpholin-4-yl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-4-morpholin-4-yl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-4-morpholin-4-yl-1-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCN1CCOCC1)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.

What is the InChIKey of tert-butyl N-[1-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-4-morpholin-4-yl-1-oxobutan-2-yl]carbamate?

The InChIKey is VYELDEPLROBKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N5O6S/c1-36(2,3)47-35(44)40-32(16-17-41-18-20-45-21-19-41)33(42)38-29(22-27-10-6-4-7-11-27)14-15-30(23-28-12-8-5-9-13-28)39-34(43)46-25-31-24-37-26-48-31/h4-13,24,26,29-30,32H,14-23,25H2,1-3H3,(H,38,42)(H,39,43)(H,40,44).

What are the key properties of tert-butyl N-[1-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-4-morpholin-4-yl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-4-morpholin-4-yl-1-oxobutan-2-yl]carbamate has a molecular weight of 679.88 g/mol, XLogP of 5.10, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-4-morpholin-4-yl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 76528530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).