(2R,4R)-4-[3-[2-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide

C63H85FN12O10 — CID 167543136

About (2R,4R)-4-[3-[2-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide

(2R,4R)-4-[3-[2-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide (PubChem CID 167543136) has the molecular formula C63H85FN12O10 and a molecular weight of 1189.44 g/mol. Its IUPAC name is (2R,4R)-4-[3-[2-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-4-[3-[2-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide
• PubChem CID: 167543136
• Molecular Formula: C63H85FN12O10
• Molecular Weight: 1189.44 g/mol
• Exact Mass: 1188.65
• IUPAC Name: (2R,4R)-4-[3-[2-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide
• SMILES: [C-]#[N+]c1c2c(nn1CCCC(=O)CCOCCOCCOCCOCCC(=O)N[C@@H]1C[C@H](C(=O)N[C@@H](CC)c3ccccc3)N(C(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)(C)C)C1)CN(C1CC1)C(=O)c1ccc(F)cc1[C@H]1CCCN1c1cc-2cnc1N
• InChI: InChI=1S/C63H85FN12O10/c1-8-49(41-14-10-9-11-15-41)70-60(80)53-36-44(38-75(53)62(82)56(63(3,4)5)71-59(79)40(2)66-6)69-54(78)23-27-84-29-31-86-33-32-85-30-28-83-26-22-46(77)16-12-25-76-58(67-7)55-42-34-52(57(65)68-37-42)73-24-13-17-51(73)48-35-43(64)18-21-47(48)61(81)74(45-19-20-45)39-50(55)72-76/h9-11,14-15,18,21,34-35,37,40,44-45,49,51,53,56,66H,8,12-13,16-17,19-20,22-33,36,38-39H2,1-6H3,(H2,65,68)(H,69,78)(H,70,80)(H,71,79)/t40-,44-,49+,51-,53-,56+/m1/s1
• InChIKey: UOQDTGOIKUNDJV-ZSDZBYBZSA-N
• XLogP: 6.36
• TPSA: 258.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.44
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[3-[2-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-4-[3-[2-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide (CID 167543136) is (2R,4R)-4-[3-[2-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-4-[3-[2-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-4-[3-[2-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide is [C-]#[N+]c1c2c(nn1CCCC(=O)CCOCCOCCOCCOCCC(=O)N[C@@H]1C[C@H](C(=O)N[C@@H](CC)c3ccccc3)N(C(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)(C)C)C1)CN(C1CC1)C(=O)c1ccc(F)cc1[C@H]1CCCN1c1cc-2cnc1N.

What is the InChIKey of (2R,4R)-4-[3-[2-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The InChIKey is UOQDTGOIKUNDJV-ZSDZBYBZSA-N. The full InChI is InChI=1S/C63H85FN12O10/c1-8-49(41-14-10-9-11-15-41)70-60(80)53-36-44(38-75(53)62(82)56(63(3,4)5)71-59(79)40(2)66-6)69-54(78)23-27-84-29-31-86-33-32-85-30-28-83-26-22-46(77)16-12-25-76-58(67-7)55-42-34-52(57(65)68-37-42)73-24-13-17-51(73)48-35-43(64)18-21-47(48)61(81)74(45-19-20-45)39-50(55)72-76/h9-11,14-15,18,21,34-35,37,40,44-45,49,51,53,56,66H,8,12-13,16-17,19-20,22-33,36,38-39H2,1-6H3,(H2,65,68)(H,69,78)(H,70,80)(H,71,79)/t40-,44-,49+,51-,53-,56+/m1/s1.

What are the key properties of (2R,4R)-4-[3-[2-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

(2R,4R)-4-[3-[2-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide has a molecular weight of 1189.44 g/mol, XLogP of 6.36, 29 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-[3-[2-[2-[2-[6-[(6R)-24-amino-14-cyclopropyl-9-fluoro-19-isocyano-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167543136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).