methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate

C26H30N4O7S2 — CID 122681852

About methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate

methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate (PubChem CID 122681852) has the molecular formula C26H30N4O7S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate
• PubChem CID: 122681852
• Molecular Formula: C26H30N4O7S2
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.16
• IUPAC Name: methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate
• SMILES: COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(NC(=O)OC)cc3C)cc2s1
• InChI: InChI=1S/C26H30N4O7S2/c1-15-12-18(29-26(33)37-3)7-8-19(15)16-4-9-20-21(13-16)38-25(30-20)23(39(34,35)11-10-36-2)24(32)27-14-22(31)28-17-5-6-17/h4,7-9,12-13,17,23H,5-6,10-11,14H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
• InChIKey: DRJFYCHWQVRCJB-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 152.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate?

The IUPAC name of methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate (CID 122681852) is methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate.

What is the SMILES notation for methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate?

The canonical SMILES for methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(NC(=O)OC)cc3C)cc2s1.

What is the InChIKey of methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate?

The InChIKey is DRJFYCHWQVRCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O7S2/c1-15-12-18(29-26(33)37-3)7-8-19(15)16-4-9-20-21(13-16)38-25(30-20)23(39(34,35)11-10-36-2)24(32)27-14-22(31)28-17-5-6-17/h4,7-9,12-13,17,23H,5-6,10-11,14H2,1-3H3,(H,27,32)(H,28,31)(H,29,33).

What are the key properties of methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate?

methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate has a molecular weight of 574.68 g/mol, XLogP of 2.95, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate is sourced from PubChem (CID 122681852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).