(3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]prop-2-ynoyl]-N-methylpyrrolidine-3-carboxamide;[3-[1-ethyl-5-[3-[6-(2-formylhydrazinyl)hexyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

C57H80N8O7 — CID 169183379

About (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]prop-2-ynoyl]-N-methylpyrrolidine-3-carboxamide;[3-[1-ethyl-5-[3-[6-(2-formylhydrazinyl)hexyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

(3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]prop-2-ynoyl]-N-methylpyrrolidine-3-carboxamide;[3-[1-ethyl-5-[3-[6-(2-formylhydrazinyl)hexyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 169183379) has the molecular formula C57H80N8O7 and a molecular weight of 989.32 g/mol. Its IUPAC name is (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]prop-2-ynoyl]-N-methylpyrrolidine-3-carboxamide;[3-[1-ethyl-5-[3-[6-(2-formylhydrazinyl)hexyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]prop-2-ynoyl]-N-methylpyrrolidine-3-carboxamide;[3-[1-ethyl-5-[3-[6-(2-formylhydrazinyl)hexyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 169183379
• Molecular Formula: C57H80N8O7
• Molecular Weight: 989.32 g/mol
• Exact Mass: 988.61
• IUPAC Name: (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]prop-2-ynoyl]-N-methylpyrrolidine-3-carboxamide;[3-[1-ethyl-5-[3-[6-(2-formylhydrazinyl)hexyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CC(C)C(C(N)=O)N(C)C(=O)[C@H]1CCN(C(=O)C#C[C@]2(C)CCCN2C)C1.CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cccc(CCCCCCNNC=O)c3)ccc21
• InChI: InChI=1S/C37H48N4O4.C20H32N4O3/c1-6-41-34-18-17-30(29-15-11-14-28(21-29)13-9-7-8-10-20-39-40-25-42)22-32(34)33(23-37(3,4)24-45-26-43)36(41)31-16-12-19-38-35(31)27(2)44-5;1-14(2)17(18(21)26)23(5)19(27)15-8-12-24(13-15)16(25)7-10-20(3)9-6-11-22(20)4/h11-12,14-19,21-22,25-27,39H,6-10,13,20,23-24H2,1-5H3,(H,40,42);14-15,17H,6,8-9,11-13H2,1-5H3,(H2,21,26)/t;15-,17?,20-/m.0/s1
• InChIKey: NFSUNZBCQVYPHD-IQHNOTHGSA-N
• XLogP: 7.48
• TPSA: 181.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.32
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]prop-2-ynoyl]-N-methylpyrrolidine-3-carboxamide;[3-[1-ethyl-5-[3-[6-(2-formylhydrazinyl)hexyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]prop-2-ynoyl]-N-methylpyrrolidine-3-carboxamide;[3-[1-ethyl-5-[3-[6-(2-formylhydrazinyl)hexyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 169183379) is (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]prop-2-ynoyl]-N-methylpyrrolidine-3-carboxamide;[3-[1-ethyl-5-[3-[6-(2-formylhydrazinyl)hexyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]prop-2-ynoyl]-N-methylpyrrolidine-3-carboxamide;[3-[1-ethyl-5-[3-[6-(2-formylhydrazinyl)hexyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]prop-2-ynoyl]-N-methylpyrrolidine-3-carboxamide;[3-[1-ethyl-5-[3-[6-(2-formylhydrazinyl)hexyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is CC(C)C(C(N)=O)N(C)C(=O)[C@H]1CCN(C(=O)C#C[C@]2(C)CCCN2C)C1.CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cccc(CCCCCCNNC=O)c3)ccc21.

What is the InChIKey of (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]prop-2-ynoyl]-N-methylpyrrolidine-3-carboxamide;[3-[1-ethyl-5-[3-[6-(2-formylhydrazinyl)hexyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is NFSUNZBCQVYPHD-IQHNOTHGSA-N. The full InChI is InChI=1S/C37H48N4O4.C20H32N4O3/c1-6-41-34-18-17-30(29-15-11-14-28(21-29)13-9-7-8-10-20-39-40-25-42)22-32(34)33(23-37(3,4)24-45-26-43)36(41)31-16-12-19-38-35(31)27(2)44-5;1-14(2)17(18(21)26)23(5)19(27)15-8-12-24(13-15)16(25)7-10-20(3)9-6-11-22(20)4/h11-12,14-19,21-22,25-27,39H,6-10,13,20,23-24H2,1-5H3,(H,40,42);14-15,17H,6,8-9,11-13H2,1-5H3,(H2,21,26)/t;15-,17?,20-/m.0/s1.

What are the key properties of (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]prop-2-ynoyl]-N-methylpyrrolidine-3-carboxamide;[3-[1-ethyl-5-[3-[6-(2-formylhydrazinyl)hexyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

(3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]prop-2-ynoyl]-N-methylpyrrolidine-3-carboxamide;[3-[1-ethyl-5-[3-[6-(2-formylhydrazinyl)hexyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 989.32 g/mol, XLogP of 7.48, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]prop-2-ynoyl]-N-methylpyrrolidine-3-carboxamide;[3-[1-ethyl-5-[3-[6-(2-formylhydrazinyl)hexyl]phenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 169183379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).