3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]propanamide;methyl (8S)-6-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(3-methoxypropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1-benzofuran-2-carbonyl]-8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

C67H87ClN12O18 — CID 157210178

About 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]propanamide;methyl (8S)-6-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(3-methoxypropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1-benzofuran-2-carbonyl]-8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]propanamide;methyl (8S)-6-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(3-methoxypropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1-benzofuran-2-carbonyl]-8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (PubChem CID 157210178) has the molecular formula C67H87ClN12O18 and a molecular weight of 1383.95 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]propanamide;methyl (8S)-6-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(3-methoxypropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1-benzofuran-2-carbonyl]-8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]propanamide;methyl (8S)-6-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(3-methoxypropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1-benzofuran-2-carbonyl]-8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• PubChem CID: 157210178
• Molecular Formula: C67H87ClN12O18
• Molecular Weight: 1383.95 g/mol
• Exact Mass: 1382.59
• IUPAC Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]propanamide;methyl (8S)-6-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(3-methoxypropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1-benzofuran-2-carbonyl]-8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
• SMILES: CCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.COCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)Nc2ccc3oc(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4[nH]c(C)c(C(=O)OC)c54)cc3c2)cc1)C(C)C
• InChI: InChI=1S/C51H61ClN10O12.C16H26N2O6/c1-27(2)43(59-39(63)15-21-71-5)47(66)58-34(8-7-16-54-50(53)69)46(65)56-32-11-9-29(10-12-32)45(64)57-33-13-14-36-30(22-33)23-38(73-36)48(67)62-26-31(25-52)41-35(62)24-37(74-51(70)61-19-17-60(4)18-20-61)44-42(41)40(28(3)55-44)49(68)72-6;1-2-8-22-10-12-24-13-11-23-9-6-17-14(19)5-7-18-15(20)3-4-16(18)21/h9-14,22-24,27,31,34,43,55H,7-8,15-21,25-26H2,1-6H3,(H,56,65)(H,57,64)(H,58,66)(H,59,63)(H3,53,54,69);3-4H,2,5-13H2,1H3,(H,17,19)/t31-,34+,43+;/m1./s1
• InChIKey: ARUMRBORRWTFLZ-RYUUFVCMSA-N
• XLogP: 4.92
• TPSA: 383.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.95
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]propanamide;methyl (8S)-6-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(3-methoxypropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1-benzofuran-2-carbonyl]-8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]propanamide;methyl (8S)-6-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(3-methoxypropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1-benzofuran-2-carbonyl]-8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate (CID 157210178) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]propanamide;methyl (8S)-6-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(3-methoxypropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1-benzofuran-2-carbonyl]-8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate.

What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]propanamide;methyl (8S)-6-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(3-methoxypropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1-benzofuran-2-carbonyl]-8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]propanamide;methyl (8S)-6-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(3-methoxypropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1-benzofuran-2-carbonyl]-8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is CCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.COCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)Nc2ccc3oc(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4[nH]c(C)c(C(=O)OC)c54)cc3c2)cc1)C(C)C.

What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]propanamide;methyl (8S)-6-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(3-methoxypropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1-benzofuran-2-carbonyl]-8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

The InChIKey is ARUMRBORRWTFLZ-RYUUFVCMSA-N. The full InChI is InChI=1S/C51H61ClN10O12.C16H26N2O6/c1-27(2)43(59-39(63)15-21-71-5)47(66)58-34(8-7-16-54-50(53)69)46(65)56-32-11-9-29(10-12-32)45(64)57-33-13-14-36-30(22-33)23-38(73-36)48(67)62-26-31(25-52)41-35(62)24-37(74-51(70)61-19-17-60(4)18-20-61)44-42(41)40(28(3)55-44)49(68)72-6;1-2-8-22-10-12-24-13-11-23-9-6-17-14(19)5-7-18-15(20)3-4-16(18)21/h9-14,22-24,27,31,34,43,55H,7-8,15-21,25-26H2,1-6H3,(H,56,65)(H,57,64)(H,58,66)(H,59,63)(H3,53,54,69);3-4H,2,5-13H2,1H3,(H,17,19)/t31-,34+,43+;/m1./s1.

What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]propanamide;methyl (8S)-6-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(3-methoxypropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1-benzofuran-2-carbonyl]-8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate?

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]propanamide;methyl (8S)-6-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(3-methoxypropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1-benzofuran-2-carbonyl]-8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate has a molecular weight of 1383.95 g/mol, XLogP of 4.92, 33 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]propanamide;methyl (8S)-6-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(3-methoxypropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1-benzofuran-2-carbonyl]-8-(chloromethyl)-2-methyl-4-(4-methylpiperazine-1-carbonyl)oxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate is sourced from PubChem (CID 157210178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).