[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxohexyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate

C65H78BrN11O13 — CID 157366403

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxohexyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxohexyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate (PubChem CID 157366403) has the molecular formula C65H78BrN11O13 and a molecular weight of 1301.31 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxohexyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxohexyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate
• PubChem CID: 157366403
• Molecular Formula: C65H78BrN11O13
• Molecular Weight: 1301.31 g/mol
• Exact Mass: 1299.50
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxohexyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate
• SMILES: CC(C)[C@H](NCCCC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc32)cc1
• InChI: InChI=1S/C65H78BrN11O13/c1-40(2)60(69-23-7-9-45(78)22-32-88-33-25-68-56(80)21-27-76-57(81)18-19-58(76)82)54(79)34-42(8-6-24-70-63(67)85)61(83)71-44-14-12-41(13-15-44)39-89-65(87)75-26-20-46-49-35-51(72-50(49)16-17-52(46)75)62(84)77-38-43(37-66)59-48-11-5-4-10-47(48)55(36-53(59)77)90-64(86)74-30-28-73(3)29-31-74/h4-5,10-19,35-36,40,42-43,60,69,72H,6-9,20-34,37-39H2,1-3H3,(H,68,80)(H,71,83)(H3,67,70,85)/t42-,43-,60+/m1/s1
• InChIKey: BJFRFOGNHISDRJ-RVKIJWOSSA-N
• XLogP: 6.67
• TPSA: 304.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1301.31
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxohexyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxohexyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate (CID 157366403) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxohexyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxohexyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxohexyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate is CC(C)[C@H](NCCCC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCc3c2ccc2[nH]c(C(=O)N4C[C@@H](CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc32)cc1.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxohexyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate?

The InChIKey is BJFRFOGNHISDRJ-RVKIJWOSSA-N. The full InChI is InChI=1S/C65H78BrN11O13/c1-40(2)60(69-23-7-9-45(78)22-32-88-33-25-68-56(80)21-27-76-57(81)18-19-58(76)82)54(79)34-42(8-6-24-70-63(67)85)61(83)71-44-14-12-41(13-15-44)39-89-65(87)75-26-20-46-49-35-51(72-50(49)16-17-52(46)75)62(84)77-38-43(37-66)59-48-11-5-4-10-47(48)55(36-53(59)77)90-64(86)74-30-28-73(3)29-31-74/h4-5,10-19,35-36,40,42-43,60,69,72H,6-9,20-34,37-39H2,1-3H3,(H,68,80)(H,71,83)(H3,67,70,85)/t42-,43-,60+/m1/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxohexyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxohexyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate has a molecular weight of 1301.31 g/mol, XLogP of 6.67, 29 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-oxohexyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(1S)-1-(bromomethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxylate is sourced from PubChem (CID 157366403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).