tert-butyl 7-[[4-[[5-[[2-[7-acetamido-3-(chloromethyl)-5-hydroxy-2,3-dihydrobenzo[g]indol-1-yl]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoyl]amino]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate

C45H47Cl2N7O9 — CID 10395966

About tert-butyl 7-[[4-[[5-[[2-[7-acetamido-3-(chloromethyl)-5-hydroxy-2,3-dihydrobenzo[g]indol-1-yl]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoyl]amino]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate

tert-butyl 7-[[4-[[5-[[2-[7-acetamido-3-(chloromethyl)-5-hydroxy-2,3-dihydrobenzo[g]indol-1-yl]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoyl]amino]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate (PubChem CID 10395966) has the molecular formula C45H47Cl2N7O9 and a molecular weight of 900.82 g/mol. Its IUPAC name is tert-butyl 7-[[4-[[5-[[2-[7-acetamido-3-(chloromethyl)-5-hydroxy-2,3-dihydrobenzo[g]indol-1-yl]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoyl]amino]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[[4-[[5-[[2-[7-acetamido-3-(chloromethyl)-5-hydroxy-2,3-dihydrobenzo[g]indol-1-yl]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoyl]amino]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate
• PubChem CID: 10395966
• Molecular Formula: C45H47Cl2N7O9
• Molecular Weight: 900.82 g/mol
• Exact Mass: 899.28
• IUPAC Name: tert-butyl 7-[[4-[[5-[[2-[7-acetamido-3-(chloromethyl)-5-hydroxy-2,3-dihydrobenzo[g]indol-1-yl]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoyl]amino]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate
• SMILES: CC(=O)Nc1ccc2c3c(cc(O)c2c1)C(CCl)CN3C(=O)CNC(=O)c1cc(NC(=O)CCC(=O)Nc2ccc3c4c(cc(O)c3c2)N(C(=O)OC(C)(C)C)CC4CCl)cn1C
• InChI: InChI=1S/C45H47Cl2N7O9/c1-23(55)49-26-7-9-30-33(12-26)36(56)15-31-24(17-46)20-54(42(30)31)40(60)19-48-43(61)35-14-28(22-52(35)5)51-39(59)11-10-38(58)50-27-6-8-29-32(13-27)37(57)16-34-41(29)25(18-47)21-53(34)44(62)63-45(2,3)4/h6-9,12-16,22,24-25,56-57H,10-11,17-21H2,1-5H3,(H,48,61)(H,49,55)(H,50,58)(H,51,59)
• InChIKey: XYRDHYJJTYZFEJ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 211.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.82
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[4-[[5-[[2-[7-acetamido-3-(chloromethyl)-5-hydroxy-2,3-dihydrobenzo[g]indol-1-yl]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoyl]amino]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate?

The IUPAC name of tert-butyl 7-[[4-[[5-[[2-[7-acetamido-3-(chloromethyl)-5-hydroxy-2,3-dihydrobenzo[g]indol-1-yl]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoyl]amino]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate (CID 10395966) is tert-butyl 7-[[4-[[5-[[2-[7-acetamido-3-(chloromethyl)-5-hydroxy-2,3-dihydrobenzo[g]indol-1-yl]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoyl]amino]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate.

What is the SMILES notation for tert-butyl 7-[[4-[[5-[[2-[7-acetamido-3-(chloromethyl)-5-hydroxy-2,3-dihydrobenzo[g]indol-1-yl]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoyl]amino]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate?

The canonical SMILES for tert-butyl 7-[[4-[[5-[[2-[7-acetamido-3-(chloromethyl)-5-hydroxy-2,3-dihydrobenzo[g]indol-1-yl]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoyl]amino]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate is CC(=O)Nc1ccc2c3c(cc(O)c2c1)C(CCl)CN3C(=O)CNC(=O)c1cc(NC(=O)CCC(=O)Nc2ccc3c4c(cc(O)c3c2)N(C(=O)OC(C)(C)C)CC4CCl)cn1C.

What is the InChIKey of tert-butyl 7-[[4-[[5-[[2-[7-acetamido-3-(chloromethyl)-5-hydroxy-2,3-dihydrobenzo[g]indol-1-yl]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoyl]amino]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate?

The InChIKey is XYRDHYJJTYZFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47Cl2N7O9/c1-23(55)49-26-7-9-30-33(12-26)36(56)15-31-24(17-46)20-54(42(30)31)40(60)19-48-43(61)35-14-28(22-52(35)5)51-39(59)11-10-38(58)50-27-6-8-29-32(13-27)37(57)16-34-41(29)25(18-47)21-53(34)44(62)63-45(2,3)4/h6-9,12-16,22,24-25,56-57H,10-11,17-21H2,1-5H3,(H,48,61)(H,49,55)(H,50,58)(H,51,59).

What are the key properties of tert-butyl 7-[[4-[[5-[[2-[7-acetamido-3-(chloromethyl)-5-hydroxy-2,3-dihydrobenzo[g]indol-1-yl]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoyl]amino]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate?

tert-butyl 7-[[4-[[5-[[2-[7-acetamido-3-(chloromethyl)-5-hydroxy-2,3-dihydrobenzo[g]indol-1-yl]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoyl]amino]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate has a molecular weight of 900.82 g/mol, XLogP of 7.24, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[4-[[5-[[2-[7-acetamido-3-(chloromethyl)-5-hydroxy-2,3-dihydrobenzo[g]indol-1-yl]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoyl]amino]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate is sourced from PubChem (CID 10395966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).