[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(2R)-2-methylpyrrolidine-2-carbonyl]pyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

C54H74N8O8 — CID 171516933

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(2R)-2-methylpyrrolidine-2-carbonyl]pyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(2R)-2-methylpyrrolidine-2-carbonyl]pyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 171516933) has the molecular formula C54H74N8O8 and a molecular weight of 963.23 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(2R)-2-methylpyrrolidine-2-carbonyl]pyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(2R)-2-methylpyrrolidine-2-carbonyl]pyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 171516933
• Molecular Formula: C54H74N8O8
• Molecular Weight: 963.23 g/mol
• Exact Mass: 962.56
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(2R)-2-methylpyrrolidine-2-carbonyl]pyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CC(NC(=O)C(C(C)C)N(C)C(=O)C4CCN(C(=O)[C@@]5(C)CCCN5)C4)C(=O)N4CCCCN4)c3)ccc21
• InChI: InChI=1S/C54H74N8O8/c1-10-61-45-17-16-37(29-42(45)43(30-53(5,6)32-70-33-63)48(61)41-15-13-20-55-46(41)35(4)69-9)39-25-36(26-40(64)28-39)27-44(51(67)62-23-12-11-22-57-62)58-49(65)47(34(2)3)59(8)50(66)38-18-24-60(31-38)52(68)54(7)19-14-21-56-54/h13,15-17,20,25-26,28-29,33-35,38,44,47,56-57,64H,10-12,14,18-19,21-24,27,30-32H2,1-9H3,(H,58,65)/t35?,38?,44?,47?,54-/m1/s1
• InChIKey: WNHPNHAYRRCKTA-AFIHWMKHSA-N
• XLogP: 6.17
• TPSA: 187.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.23
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(2R)-2-methylpyrrolidine-2-carbonyl]pyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(2R)-2-methylpyrrolidine-2-carbonyl]pyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 171516933) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(2R)-2-methylpyrrolidine-2-carbonyl]pyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(2R)-2-methylpyrrolidine-2-carbonyl]pyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(2R)-2-methylpyrrolidine-2-carbonyl]pyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CC(NC(=O)C(C(C)C)N(C)C(=O)C4CCN(C(=O)[C@@]5(C)CCCN5)C4)C(=O)N4CCCCN4)c3)ccc21.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(2R)-2-methylpyrrolidine-2-carbonyl]pyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is WNHPNHAYRRCKTA-AFIHWMKHSA-N. The full InChI is InChI=1S/C54H74N8O8/c1-10-61-45-17-16-37(29-42(45)43(30-53(5,6)32-70-33-63)48(61)41-15-13-20-55-46(41)35(4)69-9)39-25-36(26-40(64)28-39)27-44(51(67)62-23-12-11-22-57-62)58-49(65)47(34(2)3)59(8)50(66)38-18-24-60(31-38)52(68)54(7)19-14-21-56-54/h13,15-17,20,25-26,28-29,33-35,38,44,47,56-57,64H,10-12,14,18-19,21-24,27,30-32H2,1-9H3,(H,58,65)/t35?,38?,44?,47?,54-/m1/s1.

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(2R)-2-methylpyrrolidine-2-carbonyl]pyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

[3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(2R)-2-methylpyrrolidine-2-carbonyl]pyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 963.23 g/mol, XLogP of 6.17, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[3-(diazinan-1-yl)-2-[[3-methyl-2-[methyl-[1-[(2R)-2-methylpyrrolidine-2-carbonyl]pyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 171516933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).