(3S)-3-acetamido-4-[[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-4-oxobutanoic acid;[1-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate;N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide;ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate

C109H125N17O34 — CID 160804201

About (3S)-3-acetamido-4-[[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-4-oxobutanoic acid;[1-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate;N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide;ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate

(3S)-3-acetamido-4-[[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-4-oxobutanoic acid;[1-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate;N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide;ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate (PubChem CID 160804201) has the molecular formula C109H125N17O34 and a molecular weight of 2217.28 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-4-oxobutanoic acid;[1-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate;N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide;ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: (3S)-3-acetamido-4-[[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-4-oxobutanoic acid;[1-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate;N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide;ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate
• PubChem CID: 160804201
• Molecular Formula: C109H125N17O34
• Molecular Weight: 2217.28 g/mol
• Exact Mass: 2215.86
• IUPAC Name: (3S)-3-acetamido-4-[[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-4-oxobutanoic acid;[1-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate;N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide;ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate
• SMILES: CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)CN(C(=O)CO)c2ccccc21.CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2cc(C)c(O)c(C)c2)CN(C(=O)C(C)(C)OC(C)=O)c2ccccc21.CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2cc(C)c(O)c(C)c2)CNc2ccccc21.CCOC(=O)C(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H](C=O)CC(C)=O)c2ccccc21
• InChI: InChI=1S/C31H36N4O9.C29H32N4O9.C25H28N4O6.C24H29N5O10/c1-17-11-21(12-18(2)27(17)40)28(41)33-23-14-35(30(43)31(5,6)44-20(4)38)25-10-8-7-9-24(25)34(29(23)42)15-26(39)32-22(16-36)13-19(3)37;1-5-42-29(41)28(40)32-13-21(31-26(38)19-10-16(2)25(37)17(3)11-19)27(39)33(23-9-7-6-8-22(23)32)14-24(36)30-20(15-34)12-18(4)35;1-14-8-17(9-15(2)23(14)33)24(34)28-20-11-26-19-6-4-5-7-21(19)29(25(20)35)12-22(32)27-18(13-30)10-16(3)31;1-13(32)7-15(11-30)26-20(34)10-29-19-6-4-3-5-18(19)28(21(35)12-31)9-17(24(29)39)27-23(38)16(8-22(36)37)25-14(2)33/h7-12,16,22-23,40H,13-15H2,1-6H3,(H,32,39)(H,33,41);6-11,15,20-21,37H,5,12-14H2,1-4H3,(H,30,36)(H,31,38);4-9,13,18,20,26,33H,10-12H2,1-3H3,(H,27,32)(H,28,34);3-6,11,15-17,31H,7-10,12H2,1-2H3,(H,25,33)(H,26,34)(H,27,38)(H,36,37)/t22-,23-;20-,21-;18-,20-;15-,16-,17-/m0000/s1
• InChIKey: SDLZMGUJROHVOK-CDDRMADPSA-N
• XLogP: 0.92
• TPSA: 723.48 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 34
• Rotatable Bonds: 39
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2217.28
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-4-oxobutanoic acid;[1-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate;N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide;ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate?

The IUPAC name of (3S)-3-acetamido-4-[[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-4-oxobutanoic acid;[1-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate;N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide;ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate (CID 160804201) is (3S)-3-acetamido-4-[[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-4-oxobutanoic acid;[1-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate;N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide;ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate.

What is the SMILES notation for (3S)-3-acetamido-4-[[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-4-oxobutanoic acid;[1-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate;N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide;ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate?

The canonical SMILES for (3S)-3-acetamido-4-[[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-4-oxobutanoic acid;[1-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate;N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide;ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate is CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)CN(C(=O)CO)c2ccccc21.CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2cc(C)c(O)c(C)c2)CN(C(=O)C(C)(C)OC(C)=O)c2ccccc21.CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2cc(C)c(O)c(C)c2)CNc2ccccc21.CCOC(=O)C(=O)N1C[C@H](NC(=O)c2cc(C)c(O)c(C)c2)C(=O)N(CC(=O)N[C@H](C=O)CC(C)=O)c2ccccc21.

What is the InChIKey of (3S)-3-acetamido-4-[[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-4-oxobutanoic acid;[1-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate;N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide;ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate?

The InChIKey is SDLZMGUJROHVOK-CDDRMADPSA-N. The full InChI is InChI=1S/C31H36N4O9.C29H32N4O9.C25H28N4O6.C24H29N5O10/c1-17-11-21(12-18(2)27(17)40)28(41)33-23-14-35(30(43)31(5,6)44-20(4)38)25-10-8-7-9-24(25)34(29(23)42)15-26(39)32-22(16-36)13-19(3)37;1-5-42-29(41)28(40)32-13-21(31-26(38)19-10-16(2)25(37)17(3)11-19)27(39)33(23-9-7-6-8-22(23)32)14-24(36)30-20(15-34)12-18(4)35;1-14-8-17(9-15(2)23(14)33)24(34)28-20-11-26-19-6-4-5-7-21(19)29(25(20)35)12-22(32)27-18(13-30)10-16(3)31;1-13(32)7-15(11-30)26-20(34)10-29-19-6-4-3-5-18(19)28(21(35)12-31)9-17(24(29)39)27-23(38)16(8-22(36)37)25-14(2)33/h7-12,16,22-23,40H,13-15H2,1-6H3,(H,32,39)(H,33,41);6-11,15,20-21,37H,5,12-14H2,1-4H3,(H,30,36)(H,31,38);4-9,13,18,20,26,33H,10-12H2,1-3H3,(H,27,32)(H,28,34);3-6,11,15-17,31H,7-10,12H2,1-2H3,(H,25,33)(H,26,34)(H,27,38)(H,36,37)/t22-,23-;20-,21-;18-,20-;15-,16-,17-/m0000/s1.

What are the key properties of (3S)-3-acetamido-4-[[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-4-oxobutanoic acid;[1-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate;N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide;ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate?

(3S)-3-acetamido-4-[[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-4-oxobutanoic acid;[1-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate;N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide;ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate has a molecular weight of 2217.28 g/mol, XLogP of 0.92, 39 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-acetamido-4-[[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-4-oxobutanoic acid;[1-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate;N-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-4-hydroxy-3,5-dimethylbenzamide;ethyl 2-[(3S)-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoacetate is sourced from PubChem (CID 160804201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).