4-acetamido-3-chloro-N-[(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]benzamide;4-acetamido-3,5-dichloro-N-[(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]benzamide;3,5-dichloro-N-[(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]-4-methoxybenzamide;methane

C81H85Cl5N14O24 — CID 158717481

About 4-acetamido-3-chloro-N-[(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]benzamide;4-acetamido-3,5-dichloro-N-[(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]benzamide;3,5-dichloro-N-[(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]-4-methoxybenzamide;methane

4-acetamido-3-chloro-N-[(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]benzamide;4-acetamido-3,5-dichloro-N-[(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]benzamide;3,5-dichloro-N-[(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]-4-methoxybenzamide;methane (PubChem CID 158717481) has the molecular formula C81H85Cl5N14O24 and a molecular weight of 1815.91 g/mol. Its IUPAC name is 4-acetamido-3-chloro-N-[(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]benzamide;4-acetamido-3,5-dichloro-N-[(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]benzamide;3,5-dichloro-N-[(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]-4-methoxybenzamide;methane.

Molecular Properties

• Compound Name: 4-acetamido-3-chloro-N-[(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]benzamide;4-acetamido-3,5-dichloro-N-[(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]benzamide;3,5-dichloro-N-[(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]-4-methoxybenzamide;methane
• PubChem CID: 158717481
• Molecular Formula: C81H85Cl5N14O24
• Molecular Weight: 1815.91 g/mol
• Exact Mass: 1812.43
• IUPAC Name: 4-acetamido-3-chloro-N-[(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]benzamide;4-acetamido-3,5-dichloro-N-[(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]benzamide;3,5-dichloro-N-[(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]-4-methoxybenzamide;methane
• SMILES: C.CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2cc(Cl)c(NC(C)=O)c(Cl)c2)CN(C(=O)CO)c2ccccc21.CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2ccc(NC(C)=O)c(Cl)c2)CN(C(=O)CO)c2ccccc21.COc1c(Cl)cc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H](C=O)CC(C)=O)C2=O)cc1Cl
• InChI: InChI=1S/C27H27Cl2N5O8.C27H28ClN5O8.C26H26Cl2N4O8.CH4/c1-14(37)7-17(12-35)31-23(39)11-34-22-6-4-3-5-21(22)33(24(40)13-36)10-20(27(34)42)32-26(41)16-8-18(28)25(19(29)9-16)30-15(2)38;1-15(36)9-18(13-34)30-24(38)12-33-23-6-4-3-5-22(23)32(25(39)14-35)11-21(27(33)41)31-26(40)17-7-8-20(19(28)10-17)29-16(2)37;1-14(35)7-16(12-33)29-22(36)11-32-21-6-4-3-5-20(21)31(23(37)13-34)10-19(26(32)39)30-25(38)15-8-17(27)24(40-2)18(28)9-15;/h3-6,8-9,12,17,20,36H,7,10-11,13H2,1-2H3,(H,30,38)(H,31,39)(H,32,41);3-8,10,13,18,21,35H,9,11-12,14H2,1-2H3,(H,29,37)(H,30,38)(H,31,40);3-6,8-9,12,16,19,34H,7,10-11,13H2,1-2H3,(H,29,36)(H,30,38);1H4/t17-,20-;18-,21-;16-,19-;/m000./s1
• InChIKey: IJMPOEDGZHPXBX-QXPGGANTSA-N
• XLogP: 3.29
• TPSA: 527.00 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1815.91
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-3-chloro-N-[(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]benzamide;4-acetamido-3,5-dichloro-N-[(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]benzamide;3,5-dichloro-N-[(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]-4-methoxybenzamide;methane?

The IUPAC name of 4-acetamido-3-chloro-N-[(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]benzamide;4-acetamido-3,5-dichloro-N-[(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]benzamide;3,5-dichloro-N-[(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]-4-methoxybenzamide;methane (CID 158717481) is 4-acetamido-3-chloro-N-[(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]benzamide;4-acetamido-3,5-dichloro-N-[(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]benzamide;3,5-dichloro-N-[(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]-4-methoxybenzamide;methane.

What is the SMILES notation for 4-acetamido-3-chloro-N-[(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]benzamide;4-acetamido-3,5-dichloro-N-[(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]benzamide;3,5-dichloro-N-[(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]-4-methoxybenzamide;methane?

The canonical SMILES for 4-acetamido-3-chloro-N-[(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]benzamide;4-acetamido-3,5-dichloro-N-[(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]benzamide;3,5-dichloro-N-[(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]-4-methoxybenzamide;methane is C.CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2cc(Cl)c(NC(C)=O)c(Cl)c2)CN(C(=O)CO)c2ccccc21.CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)[C@@H](NC(=O)c2ccc(NC(C)=O)c(Cl)c2)CN(C(=O)CO)c2ccccc21.COc1c(Cl)cc(C(=O)N[C@H]2CN(C(=O)CO)c3ccccc3N(CC(=O)N[C@H](C=O)CC(C)=O)C2=O)cc1Cl.

What is the InChIKey of 4-acetamido-3-chloro-N-[(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]benzamide;4-acetamido-3,5-dichloro-N-[(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]benzamide;3,5-dichloro-N-[(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]-4-methoxybenzamide;methane?

The InChIKey is IJMPOEDGZHPXBX-QXPGGANTSA-N. The full InChI is InChI=1S/C27H27Cl2N5O8.C27H28ClN5O8.C26H26Cl2N4O8.CH4/c1-14(37)7-17(12-35)31-23(39)11-34-22-6-4-3-5-21(22)33(24(40)13-36)10-20(27(34)42)32-26(41)16-8-18(28)25(19(29)9-16)30-15(2)38;1-15(36)9-18(13-34)30-24(38)12-33-23-6-4-3-5-22(23)32(25(39)14-35)11-21(27(33)41)31-26(40)17-7-8-20(19(28)10-17)29-16(2)37;1-14(35)7-16(12-33)29-22(36)11-32-21-6-4-3-5-20(21)31(23(37)13-34)10-19(26(32)39)30-25(38)15-8-17(27)24(40-2)18(28)9-15;/h3-6,8-9,12,17,20,36H,7,10-11,13H2,1-2H3,(H,30,38)(H,31,39)(H,32,41);3-8,10,13,18,21,35H,9,11-12,14H2,1-2H3,(H,29,37)(H,30,38)(H,31,40);3-6,8-9,12,16,19,34H,7,10-11,13H2,1-2H3,(H,29,36)(H,30,38);1H4/t17-,20-;18-,21-;16-,19-;/m000./s1.

What are the key properties of 4-acetamido-3-chloro-N-[(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]benzamide;4-acetamido-3,5-dichloro-N-[(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]benzamide;3,5-dichloro-N-[(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]-4-methoxybenzamide;methane?

4-acetamido-3-chloro-N-[(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]benzamide;4-acetamido-3,5-dichloro-N-[(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]benzamide;3,5-dichloro-N-[(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]-4-methoxybenzamide;methane has a molecular weight of 1815.91 g/mol, XLogP of 3.29, 30 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-3-chloro-N-[(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]benzamide;4-acetamido-3,5-dichloro-N-[(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]benzamide;3,5-dichloro-N-[(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]-4-methoxybenzamide;methane is sourced from PubChem (CID 158717481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).