[3-[5-[3-[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]-3-methylbutanoyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

C52H70N8O8 — CID 166144218

About [3-[5-[3-[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]-3-methylbutanoyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[3-[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]-3-methylbutanoyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 166144218) has the molecular formula C52H70N8O8 and a molecular weight of 935.18 g/mol. Its IUPAC name is [3-[5-[3-[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]-3-methylbutanoyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[5-[3-[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]-3-methylbutanoyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 166144218
• Molecular Formula: C52H70N8O8
• Molecular Weight: 935.18 g/mol
• Exact Mass: 934.53
• IUPAC Name: [3-[5-[3-[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]-3-methylbutanoyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CCn1c(-c2cnccc2COC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]4N[C@@H]4C4CC4)C(=O)N4CCC[C@@H](C)N4)c3)ccc21
• InChI: InChI=1S/C52H70N8O8/c1-10-59-43-16-15-35(24-39(43)40(25-52(5,6)29-68-30-61)48(59)41-26-53-18-17-36(41)28-67-9)37-20-33(21-38(62)23-37)22-42(50(65)60-19-11-12-32(4)56-60)54-49(64)47(31(2)3)58(8)44(63)27-57(7)51(66)46-45(55-46)34-13-14-34/h15-18,20-21,23-24,26,30-32,34,42,45-47,55-56,62H,10-14,19,22,25,27-29H2,1-9H3,(H,54,64)/t32-,42+,45-,46-,47+/m1/s1
• InChIKey: WMWAVROTSWFGNK-LIYFMHQMSA-N
• XLogP: 5.22
• TPSA: 197.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.18
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]-3-methylbutanoyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[5-[3-[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]-3-methylbutanoyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 166144218) is [3-[5-[3-[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]-3-methylbutanoyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

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

The canonical SMILES for [3-[5-[3-[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]-3-methylbutanoyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is CCn1c(-c2cnccc2COC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]4N[C@@H]4C4CC4)C(=O)N4CCC[C@@H](C)N4)c3)ccc21.

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

The InChIKey is WMWAVROTSWFGNK-LIYFMHQMSA-N. The full InChI is InChI=1S/C52H70N8O8/c1-10-59-43-16-15-35(24-39(43)40(25-52(5,6)29-68-30-61)48(59)41-26-53-18-17-36(41)28-67-9)37-20-33(21-38(62)23-37)22-42(50(65)60-19-11-12-32(4)56-60)54-49(64)47(31(2)3)58(8)44(63)27-57(7)51(66)46-45(55-46)34-13-14-34/h15-18,20-21,23-24,26,30-32,34,42,45-47,55-56,62H,10-14,19,22,25,27-29H2,1-9H3,(H,54,64)/t32-,42+,45-,46-,47+/m1/s1.

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

[3-[5-[3-[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]-3-methylbutanoyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 935.18 g/mol, XLogP of 5.22, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[(2S)-2-[[(2S)-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]-3-methylbutanoyl]amino]-3-[(3R)-3-methyldiazinan-1-yl]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[4-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 166144218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).