[1-(bromomethyl)-3-[5-[[4-[[2-[[(2S)-2-[[2-[2-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-methylpentanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C61H73BrN12O12 — CID 143786301

About [1-(bromomethyl)-3-[5-[[4-[[2-[[(2S)-2-[[2-[2-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-methylpentanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[1-(bromomethyl)-3-[5-[[4-[[2-[[(2S)-2-[[2-[2-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-methylpentanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 143786301) has the molecular formula C61H73BrN12O12 and a molecular weight of 1246.23 g/mol. Its IUPAC name is [1-(bromomethyl)-3-[5-[[4-[[2-[[(2S)-2-[[2-[2-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-methylpentanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [1-(bromomethyl)-3-[5-[[4-[[2-[[(2S)-2-[[2-[2-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-methylpentanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 143786301
• Molecular Formula: C61H73BrN12O12
• Molecular Weight: 1246.23 g/mol
• Exact Mass: 1244.47
• IUPAC Name: [1-(bromomethyl)-3-[5-[[4-[[2-[[(2S)-2-[[2-[2-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-methylpentanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CC(C)[C@H](NCC(=O)NCCNC(=O)CCC(C)(C)OCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCC(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4CC(CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1
• InChI: InChI=1S/C61H73BrN12O12/c1-37(2)56(66-34-51(77)64-22-21-63-49(75)18-20-61(3,4)85-29-23-65-50(76)19-24-73-53(79)16-17-54(73)80)58(82)67-35-52(78)68-41-12-10-38(11-13-41)57(81)69-42-14-15-45-39(30-42)31-46(70-45)59(83)74-36-40(33-62)55-44-9-7-6-8-43(44)48(32-47(55)74)86-60(84)72-27-25-71(5)26-28-72/h6-17,30-32,37,40,56,66,70H,18-29,33-36H2,1-5H3,(H,63,75)(H,64,77)(H,65,76)(H,67,82)(H,68,78)(H,69,81)/t40?,56-/m0/s1
• InChIKey: NGHKJPBHHVKAJX-DSLDWSAXSA-N
• XLogP: 4.37
• TPSA: 302.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.23
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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 [1-(bromomethyl)-3-[5-[[4-[[2-[[(2S)-2-[[2-[2-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-methylpentanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [1-(bromomethyl)-3-[5-[[4-[[2-[[(2S)-2-[[2-[2-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-methylpentanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 143786301) is [1-(bromomethyl)-3-[5-[[4-[[2-[[(2S)-2-[[2-[2-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-methylpentanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [1-(bromomethyl)-3-[5-[[4-[[2-[[(2S)-2-[[2-[2-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-methylpentanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [1-(bromomethyl)-3-[5-[[4-[[2-[[(2S)-2-[[2-[2-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-methylpentanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is CC(C)[C@H](NCC(=O)NCCNC(=O)CCC(C)(C)OCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCC(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4CC(CBr)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.

What is the InChIKey of [1-(bromomethyl)-3-[5-[[4-[[2-[[(2S)-2-[[2-[2-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-methylpentanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is NGHKJPBHHVKAJX-DSLDWSAXSA-N. The full InChI is InChI=1S/C61H73BrN12O12/c1-37(2)56(66-34-51(77)64-22-21-63-49(75)18-20-61(3,4)85-29-23-65-50(76)19-24-73-53(79)16-17-54(73)80)58(82)67-35-52(78)68-41-12-10-38(11-13-41)57(81)69-42-14-15-45-39(30-42)31-46(70-45)59(83)74-36-40(33-62)55-44-9-7-6-8-43(44)48(32-47(55)74)86-60(84)72-27-25-71(5)26-28-72/h6-17,30-32,37,40,56,66,70H,18-29,33-36H2,1-5H3,(H,63,75)(H,64,77)(H,65,76)(H,67,82)(H,68,78)(H,69,81)/t40?,56-/m0/s1.

What are the key properties of [1-(bromomethyl)-3-[5-[[4-[[2-[[(2S)-2-[[2-[2-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-methylpentanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

[1-(bromomethyl)-3-[5-[[4-[[2-[[(2S)-2-[[2-[2-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-methylpentanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 1246.23 g/mol, XLogP of 4.37, 26 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(bromomethyl)-3-[5-[[4-[[2-[[(2S)-2-[[2-[2-[[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-4-methylpentanoyl]amino]ethylamino]-2-oxoethyl]amino]-3-methylbutanoyl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 143786301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).