(3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentanoic acid;[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentyl] 2,6-dichlorobenzoate

C58H68Cl4N8O14 — CID 90957309

About (3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentanoic acid;[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentyl] 2,6-dichlorobenzoate

(3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentanoic acid;[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentyl] 2,6-dichlorobenzoate (PubChem CID 90957309) has the molecular formula C58H68Cl4N8O14 and a molecular weight of 1243.04 g/mol. Its IUPAC name is (3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentanoic acid;[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentyl] 2,6-dichlorobenzoate.

Molecular Properties

• Compound Name: (3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentanoic acid;[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentyl] 2,6-dichlorobenzoate
• PubChem CID: 90957309
• Molecular Formula: C58H68Cl4N8O14
• Molecular Weight: 1243.04 g/mol
• Exact Mass: 1240.36
• IUPAC Name: (3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentanoic acid;[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentyl] 2,6-dichlorobenzoate
• SMILES: CN[C@H]1CN(C)c2cc(C)cc(C)c2N(CC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)C1=O.CN[C@H]1CN(C)c2cc(C)cc(C)c2N(CC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)COC(=O)c2c(Cl)cccc2Cl)C1=O
• InChI: InChI=1S/C31H38Cl2N4O7.C27H30Cl2N4O7/c1-17-11-18(2)28-23(12-17)36(7)14-22(34-6)29(41)37(28)15-25(39)35-21(13-26(40)44-31(3,4)5)24(38)16-43-30(42)27-19(32)9-8-10-20(27)33;1-14-8-15(2)25-20(9-14)32(4)11-19(30-3)26(38)33(25)12-22(35)31-18(10-23(36)37)21(34)13-40-27(39)24-16(28)6-5-7-17(24)29/h8-12,21-22,34H,13-16H2,1-7H3,(H,35,39);5-9,18-19,30H,10-13H2,1-4H3,(H,31,35)(H,36,37)/t21-,22-;18-,19-/m00/s1
• InChIKey: BRSJECPNYMQVFX-NDCLRPMVSA-N
• XLogP: 5.99
• TPSA: 279.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.04
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentanoic acid;[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentyl] 2,6-dichlorobenzoate?

The IUPAC name of (3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentanoic acid;[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentyl] 2,6-dichlorobenzoate (CID 90957309) is (3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentanoic acid;[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentyl] 2,6-dichlorobenzoate.

What is the SMILES notation for (3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentanoic acid;[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentyl] 2,6-dichlorobenzoate?

The canonical SMILES for (3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentanoic acid;[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentyl] 2,6-dichlorobenzoate is CN[C@H]1CN(C)c2cc(C)cc(C)c2N(CC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c2c(Cl)cccc2Cl)C1=O.CN[C@H]1CN(C)c2cc(C)cc(C)c2N(CC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)COC(=O)c2c(Cl)cccc2Cl)C1=O.

What is the InChIKey of (3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentanoic acid;[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentyl] 2,6-dichlorobenzoate?

The InChIKey is BRSJECPNYMQVFX-NDCLRPMVSA-N. The full InChI is InChI=1S/C31H38Cl2N4O7.C27H30Cl2N4O7/c1-17-11-18(2)28-23(12-17)36(7)14-22(34-6)29(41)37(28)15-25(39)35-21(13-26(40)44-31(3,4)5)24(38)16-43-30(42)27-19(32)9-8-10-20(27)33;1-14-8-15(2)25-20(9-14)32(4)11-19(30-3)26(38)33(25)12-22(35)31-18(10-23(36)37)21(34)13-40-27(39)24-16(28)6-5-7-17(24)29/h8-12,21-22,34H,13-16H2,1-7H3,(H,35,39);5-9,18-19,30H,10-13H2,1-4H3,(H,31,35)(H,36,37)/t21-,22-;18-,19-/m00/s1.

What are the key properties of (3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentanoic acid;[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentyl] 2,6-dichlorobenzoate?

(3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentanoic acid;[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentyl] 2,6-dichlorobenzoate has a molecular weight of 1243.04 g/mol, XLogP of 5.99, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-(2,6-dichlorobenzoyl)oxy-4-oxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentanoic acid;[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-[[2-[(3S)-1,6,8-trimethyl-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]pentyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 90957309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).