(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide

C54H68FN11O5 — CID 146476982

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide (PubChem CID 146476982) has the molecular formula C54H68FN11O5 and a molecular weight of 970.21 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
• PubChem CID: 146476982
• Molecular Formula: C54H68FN11O5
• Molecular Weight: 970.21 g/mol
• Exact Mass: 969.54
• IUPAC Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)CCCCCCCCC(=O)n2cc(-c3cnc4[nH]cc(-c5cnn(Cc6cccc(F)c6)c5)c4c3)cn2)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C54H68FN11O5/c1-7-45(37-19-13-12-14-20-37)62-52(70)46-26-42(34-65(46)53(71)49(54(3,4)5)63-51(69)35(2)56-6)61-47(67)22-15-10-8-9-11-16-23-48(68)66-33-39(28-60-66)38-25-43-44(30-58-50(43)57-27-38)40-29-59-64(32-40)31-36-18-17-21-41(55)24-36/h12-14,17-21,24-25,27-30,32-33,35,42,45-46,49,56H,7-11,15-16,22-23,26,31,34H2,1-6H3,(H,57,58)(H,61,67)(H,62,70)(H,63,69)/t35-,42-,45+,46-,49+/m0/s1
• InChIKey: XGGMWVRXWDNCOK-YIZJUACZSA-N
• XLogP: 7.73
• TPSA: 201.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.21
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide (CID 146476982) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide is CC[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)CCCCCCCCC(=O)n2cc(-c3cnc4[nH]cc(-c5cnn(Cc6cccc(F)c6)c5)c4c3)cn2)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c1ccccc1.

What is the InChIKey of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The InChIKey is XGGMWVRXWDNCOK-YIZJUACZSA-N. The full InChI is InChI=1S/C54H68FN11O5/c1-7-45(37-19-13-12-14-20-37)62-52(70)46-26-42(34-65(46)53(71)49(54(3,4)5)63-51(69)35(2)56-6)61-47(67)22-15-10-8-9-11-16-23-48(68)66-33-39(28-60-66)38-25-43-44(30-58-50(43)57-27-38)40-29-59-64(32-40)31-36-18-17-21-41(55)24-36/h12-14,17-21,24-25,27-30,32-33,35,42,45-46,49,56H,7-11,15-16,22-23,26,31,34H2,1-6H3,(H,57,58)(H,61,67)(H,62,70)(H,63,69)/t35-,42-,45+,46-,49+/m0/s1.

What are the key properties of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide has a molecular weight of 970.21 g/mol, XLogP of 7.73, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[10-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-10-oxodecanoyl]amino]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146476982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).