[3-[5-[3-[(2S)-2-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

C59H82N10O8 — CID 170139559

About [3-[5-[3-[(2S)-2-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[3-[(2S)-2-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 170139559) has the molecular formula C59H82N10O8 and a molecular weight of 1059.37 g/mol. Its IUPAC name is [3-[5-[3-[(2S)-2-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[5-[3-[(2S)-2-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 170139559
• Molecular Formula: C59H82N10O8
• Molecular Weight: 1059.37 g/mol
• Exact Mass: 1058.63
• IUPAC Name: [3-[5-[3-[(2S)-2-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(C[C@H](NC(=O)[C@H](C4CCCC4)N(C)C(=O)CN(C)C(=O)[C@@H]4N[C@@H]4C4CC4)C(=O)N4CCCCN4)c3)ccc21
• InChI: InChI=1S/C59H82N10O8/c1-9-68-49-19-18-41(30-45(49)47(32-59(3,4)35-77-36-70)55(68)46-31-43(33-60-51(46)37(2)76-8)67-24-22-64(5)23-25-67)42-26-38(27-44(71)29-42)28-48(57(74)69-21-13-12-20-61-69)62-56(73)54(40-14-10-11-15-40)66(7)50(72)34-65(6)58(75)53-52(63-53)39-16-17-39/h18-19,26-27,29-31,33,36-37,39-40,48,52-54,61,63,71H,9-17,20-25,28,32,34-35H2,1-8H3,(H,62,73)/t37-,48-,52+,53+,54-/m0/s1
• InChIKey: FMJHASANHNAEIL-MJUZZWFKSA-N
• XLogP: 5.68
• TPSA: 204.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.37
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[(2S)-2-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[5-[3-[(2S)-2-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 170139559) is [3-[5-[3-[(2S)-2-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[5-[3-[(2S)-2-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[5-[3-[(2S)-2-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(C[C@H](NC(=O)[C@H](C4CCCC4)N(C)C(=O)CN(C)C(=O)[C@@H]4N[C@@H]4C4CC4)C(=O)N4CCCCN4)c3)ccc21.

What is the InChIKey of [3-[5-[3-[(2S)-2-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is FMJHASANHNAEIL-MJUZZWFKSA-N. The full InChI is InChI=1S/C59H82N10O8/c1-9-68-49-19-18-41(30-45(49)47(32-59(3,4)35-77-36-70)55(68)46-31-43(33-60-51(46)37(2)76-8)67-24-22-64(5)23-25-67)42-26-38(27-44(71)29-42)28-48(57(74)69-21-13-12-20-61-69)62-56(73)54(40-14-10-11-15-40)66(7)50(72)34-65(6)58(75)53-52(63-53)39-16-17-39/h18-19,26-27,29-31,33,36-37,39-40,48,52-54,61,63,71H,9-17,20-25,28,32,34-35H2,1-8H3,(H,62,73)/t37-,48-,52+,53+,54-/m0/s1.

What are the key properties of [3-[5-[3-[(2S)-2-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

[3-[5-[3-[(2S)-2-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 1059.37 g/mol, XLogP of 5.68, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[(2S)-2-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 170139559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).