2-[3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-1-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide

C120H108Cl2N18O25S5 — CID 90728770

About 2-[3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-1-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide

2-[3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-1-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide (PubChem CID 90728770) has the molecular formula C120H108Cl2N18O25S5 and a molecular weight of 2433.53 g/mol. Its IUPAC name is 2-[3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-1-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-1-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide
• PubChem CID: 90728770
• Molecular Formula: C120H108Cl2N18O25S5
• Molecular Weight: 2433.53 g/mol
• Exact Mass: 2430.57
• IUPAC Name: 2-[3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-1-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide
• SMILES: CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)C(NS(=O)(=O)c2c(Cl)cccc2Cl)N=C(c2ccccc2)c2ccccc21.CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)C(NS(=O)(=O)c2ccc3ccccc3c2)N=C(c2ccccc2)c2ccccc21.CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)C(NS(=O)(=O)c2cccc3ccccc23)N=C(c2ccccc2)c2ccccc21.CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)C(NS(=O)(=O)c2sc(NC(C)=O)nc2C)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/2C32H28N4O6S.C28H24Cl2N4O6S.C28H28N6O7S2/c1-21(38)18-24(20-37)33-29(39)19-36-27-16-8-7-15-26(27)30(23-11-3-2-4-12-23)34-31(32(36)40)35-43(41,42)28-17-9-13-22-10-5-6-14-25(22)28;1-21(38)17-25(20-37)33-29(39)19-36-28-14-8-7-13-27(28)30(23-10-3-2-4-11-23)34-31(32(36)40)35-43(41,42)26-16-15-22-9-5-6-12-24(22)18-26;1-17(36)14-19(16-35)31-24(37)15-34-23-13-6-5-10-20(23)25(18-8-3-2-4-9-18)32-27(28(34)38)33-41(39,40)26-21(29)11-7-12-22(26)30;1-16(36)13-20(15-35)31-23(38)14-34-22-12-8-7-11-21(22)24(19-9-5-4-6-10-19)32-25(26(34)39)33-43(40,41)27-17(2)29-28(42-27)30-18(3)37/h2-17,20,24,31,35H,18-19H2,1H3,(H,33,39);2-16,18,20,25,31,35H,17,19H2,1H3,(H,33,39);2-13,16,19,27,33H,14-15H2,1H3,(H,31,37);4-12,15,20,25,33H,13-14H2,1-3H3,(H,31,38)(H,29,30,37)/t24-,31?;25-,31?;19-,27?;20-,25?/m0000/s1
• InChIKey: PNISNACFEYWEOV-DPYMXHJXSA-N
• XLogP: 10.69
• TPSA: 610.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 41
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2433.53
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-1-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide?

The IUPAC name of 2-[3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-1-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide (CID 90728770) is 2-[3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-1-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide.

What is the SMILES notation for 2-[3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-1-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide?

The canonical SMILES for 2-[3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-1-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide is CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)C(NS(=O)(=O)c2c(Cl)cccc2Cl)N=C(c2ccccc2)c2ccccc21.CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)C(NS(=O)(=O)c2ccc3ccccc3c2)N=C(c2ccccc2)c2ccccc21.CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)C(NS(=O)(=O)c2cccc3ccccc23)N=C(c2ccccc2)c2ccccc21.CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)C(NS(=O)(=O)c2sc(NC(C)=O)nc2C)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of 2-[3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-1-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide?

The InChIKey is PNISNACFEYWEOV-DPYMXHJXSA-N. The full InChI is InChI=1S/2C32H28N4O6S.C28H24Cl2N4O6S.C28H28N6O7S2/c1-21(38)18-24(20-37)33-29(39)19-36-27-16-8-7-15-26(27)30(23-11-3-2-4-12-23)34-31(32(36)40)35-43(41,42)28-17-9-13-22-10-5-6-14-25(22)28;1-21(38)17-25(20-37)33-29(39)19-36-28-14-8-7-13-27(28)30(23-10-3-2-4-11-23)34-31(32(36)40)35-43(41,42)26-16-15-22-9-5-6-12-24(22)18-26;1-17(36)14-19(16-35)31-24(37)15-34-23-13-6-5-10-20(23)25(18-8-3-2-4-9-18)32-27(28(34)38)33-41(39,40)26-21(29)11-7-12-22(26)30;1-16(36)13-20(15-35)31-23(38)14-34-22-12-8-7-11-21(22)24(19-9-5-4-6-10-19)32-25(26(34)39)33-43(40,41)27-17(2)29-28(42-27)30-18(3)37/h2-17,20,24,31,35H,18-19H2,1H3,(H,33,39);2-16,18,20,25,31,35H,17,19H2,1H3,(H,33,39);2-13,16,19,27,33H,14-15H2,1H3,(H,31,37);4-12,15,20,25,33H,13-14H2,1-3H3,(H,31,38)(H,29,30,37)/t24-,31?;25-,31?;19-,27?;20-,25?/m0000/s1.

What are the key properties of 2-[3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-1-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide?

2-[3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-1-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide has a molecular weight of 2433.53 g/mol, XLogP of 10.69, 41 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;2-[3-[(2,6-dichlorophenyl)sulfonylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(2S)-1,4-dioxopentan-2-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-1-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide;N-[(2S)-1,4-dioxopentan-2-yl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide is sourced from PubChem (CID 90728770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).