1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenyldecan-2-yl]carbamate

C37H50N6O3S2 — CID 159560760

About 1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenyldecan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenyldecan-2-yl]carbamate (PubChem CID 159560760) has the molecular formula C37H50N6O3S2 and a molecular weight of 690.98 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenyldecan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenyldecan-2-yl]carbamate
• PubChem CID: 159560760
• Molecular Formula: C37H50N6O3S2
• Molecular Weight: 690.98 g/mol
• Exact Mass: 690.34
• IUPAC Name: 1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenyldecan-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)NC(CCN)CCC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
• InChI: InChI=1S/C37H50N6O3S2/c1-27(2)35-40-33(25-47-35)23-43(3)36(44)41-31(18-19-38)16-14-30(20-28-10-6-4-7-11-28)15-17-32(21-29-12-8-5-9-13-29)42-37(45)46-24-34-22-39-26-48-34/h4-13,22,25-27,30-32H,14-21,23-24,38H2,1-3H3,(H,41,44)(H,42,45)
• InChIKey: KGLPPVRWSDUFDX-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 122.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.98
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenyldecan-2-yl]carbamate?

The IUPAC name of 1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenyldecan-2-yl]carbamate (CID 159560760) is 1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenyldecan-2-yl]carbamate.

What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenyldecan-2-yl]carbamate?

The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenyldecan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)NC(CCN)CCC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.

What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenyldecan-2-yl]carbamate?

The InChIKey is KGLPPVRWSDUFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N6O3S2/c1-27(2)35-40-33(25-47-35)23-43(3)36(44)41-31(18-19-38)16-14-30(20-28-10-6-4-7-11-28)15-17-32(21-29-12-8-5-9-13-29)42-37(45)46-24-34-22-39-26-48-34/h4-13,22,25-27,30-32H,14-21,23-24,38H2,1-3H3,(H,41,44)(H,42,45).

What are the key properties of 1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenyldecan-2-yl]carbamate?

1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenyldecan-2-yl]carbamate has a molecular weight of 690.98 g/mol, XLogP of 7.54, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-1-phenyldecan-2-yl]carbamate is sourced from PubChem (CID 159560760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).