thiophen-2-ylmethyl N-[5-benzyl-10-(1,1-dioxo-1,4-thiazinan-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate

C42H55N5O6S3 — CID 161461967

About thiophen-2-ylmethyl N-[5-benzyl-10-(1,1-dioxo-1,4-thiazinan-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate

thiophen-2-ylmethyl N-[5-benzyl-10-(1,1-dioxo-1,4-thiazinan-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate (PubChem CID 161461967) has the molecular formula C42H55N5O6S3 and a molecular weight of 822.13 g/mol. Its IUPAC name is thiophen-2-ylmethyl N-[5-benzyl-10-(1,1-dioxo-1,4-thiazinan-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate.

Molecular Properties

• Compound Name: thiophen-2-ylmethyl N-[5-benzyl-10-(1,1-dioxo-1,4-thiazinan-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate
• PubChem CID: 161461967
• Molecular Formula: C42H55N5O6S3
• Molecular Weight: 822.13 g/mol
• Exact Mass: 821.33
• IUPAC Name: thiophen-2-ylmethyl N-[5-benzyl-10-(1,1-dioxo-1,4-thiazinan-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)NC(CCN2CCS(=O)(=O)CC2)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cccs2)Cc2ccccc2)cs1
• InChI: InChI=1S/C42H55N5O6S3/c1-31(2)40-43-36(30-55-40)28-46(3)41(49)45-38(18-19-47-20-23-56(51,52)24-21-47)39(48)27-34(25-32-11-6-4-7-12-32)16-17-35(26-33-13-8-5-9-14-33)44-42(50)53-29-37-15-10-22-54-37/h4-15,22,30-31,34-35,38H,16-21,23-29H2,1-3H3,(H,44,50)(H,45,49)
• InChIKey: JETOQRRFMROBGP-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 138.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.13
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl N-[5-benzyl-10-(1,1-dioxo-1,4-thiazinan-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate?

The IUPAC name of thiophen-2-ylmethyl N-[5-benzyl-10-(1,1-dioxo-1,4-thiazinan-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate (CID 161461967) is thiophen-2-ylmethyl N-[5-benzyl-10-(1,1-dioxo-1,4-thiazinan-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate.

What is the SMILES notation for thiophen-2-ylmethyl N-[5-benzyl-10-(1,1-dioxo-1,4-thiazinan-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate?

The canonical SMILES for thiophen-2-ylmethyl N-[5-benzyl-10-(1,1-dioxo-1,4-thiazinan-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)NC(CCN2CCS(=O)(=O)CC2)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cccs2)Cc2ccccc2)cs1.

What is the InChIKey of thiophen-2-ylmethyl N-[5-benzyl-10-(1,1-dioxo-1,4-thiazinan-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate?

The InChIKey is JETOQRRFMROBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N5O6S3/c1-31(2)40-43-36(30-55-40)28-46(3)41(49)45-38(18-19-47-20-23-56(51,52)24-21-47)39(48)27-34(25-32-11-6-4-7-12-32)16-17-35(26-33-13-8-5-9-14-33)44-42(50)53-29-37-15-10-22-54-37/h4-15,22,30-31,34-35,38H,16-21,23-29H2,1-3H3,(H,44,50)(H,45,49).

What are the key properties of thiophen-2-ylmethyl N-[5-benzyl-10-(1,1-dioxo-1,4-thiazinan-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate?

thiophen-2-ylmethyl N-[5-benzyl-10-(1,1-dioxo-1,4-thiazinan-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate has a molecular weight of 822.13 g/mol, XLogP of 7.09, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for thiophen-2-ylmethyl N-[5-benzyl-10-(1,1-dioxo-1,4-thiazinan-4-yl)-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate is sourced from PubChem (CID 161461967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).