N-[2-[4-[5-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]undecanediamide

C63H84N12O7S — CID 139425265

About N-[2-[4-[5-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]undecanediamide

N-[2-[4-[5-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]undecanediamide (PubChem CID 139425265) has the molecular formula C63H84N12O7S and a molecular weight of 1153.51 g/mol. Its IUPAC name is N-[2-[4-[5-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]undecanediamide.

Molecular Properties

• Compound Name: N-[2-[4-[5-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]undecanediamide
• PubChem CID: 139425265
• Molecular Formula: C63H84N12O7S
• Molecular Weight: 1153.51 g/mol
• Exact Mass: 1152.63
• IUPAC Name: N-[2-[4-[5-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]undecanediamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
• InChI: InChI=1S/C63H84N12O7S/c1-40(2)75-52-32-47(31-49(51(52)37-69-75)59(79)67-36-50-41(3)30-42(4)70-60(50)80)46-22-23-54(65-35-46)73-28-26-72(27-29-73)25-24-64-55(77)16-14-12-10-9-11-13-15-17-56(78)71-58(63(6,7)8)62(82)74-38-48(76)33-53(74)61(81)66-34-44-18-20-45(21-19-44)57-43(5)68-39-83-57/h18-23,30-32,35,37,39-40,48,53,58,76H,9-17,24-29,33-34,36,38H2,1-8H3,(H,64,77)(H,66,81)(H,67,79)(H,70,80)(H,71,78)/t48-,53+,58-/m1/s1
• InChIKey: QAOXIGJCYZRDPL-KTYBHKGASA-N
• XLogP: 7.90
• TPSA: 239.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1153.51
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[5-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]undecanediamide?

The IUPAC name of N-[2-[4-[5-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]undecanediamide (CID 139425265) is N-[2-[4-[5-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]undecanediamide.

What is the SMILES notation for N-[2-[4-[5-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]undecanediamide?

The canonical SMILES for N-[2-[4-[5-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]undecanediamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)CCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1.

What is the InChIKey of N-[2-[4-[5-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]undecanediamide?

The InChIKey is QAOXIGJCYZRDPL-KTYBHKGASA-N. The full InChI is InChI=1S/C63H84N12O7S/c1-40(2)75-52-32-47(31-49(51(52)37-69-75)59(79)67-36-50-41(3)30-42(4)70-60(50)80)46-22-23-54(65-35-46)73-28-26-72(27-29-73)25-24-64-55(77)16-14-12-10-9-11-13-15-17-56(78)71-58(63(6,7)8)62(82)74-38-48(76)33-53(74)61(81)66-34-44-18-20-45(21-19-44)57-43(5)68-39-83-57/h18-23,30-32,35,37,39-40,48,53,58,76H,9-17,24-29,33-34,36,38H2,1-8H3,(H,64,77)(H,66,81)(H,67,79)(H,70,80)(H,71,78)/t48-,53+,58-/m1/s1.

What are the key properties of N-[2-[4-[5-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]undecanediamide?

N-[2-[4-[5-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]undecanediamide has a molecular weight of 1153.51 g/mol, XLogP of 7.90, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[5-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]undecanediamide is sourced from PubChem (CID 139425265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).