(2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-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(20),18,21(25),22-octaen-17-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide

C56H76FN13O7 — CID 166507145

About (2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-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(20),18,21(25),22-octaen-17-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide

(2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-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(20),18,21(25),22-octaen-17-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide (PubChem CID 166507145) has the molecular formula C56H76FN13O7 and a molecular weight of 1062.31 g/mol. Its IUPAC name is (2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-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(20),18,21(25),22-octaen-17-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-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-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-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(20),18,21(25),22-octaen-17-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide
• PubChem CID: 166507145
• Molecular Formula: C56H76FN13O7
• Molecular Weight: 1062.31 g/mol
• Exact Mass: 1061.60
• IUPAC Name: (2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-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(20),18,21(25),22-octaen-17-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide
• SMILES: [C-]#[N+]c1nn(CCN(C)C(=O)CCOCCOCCN[C@@H]2C[C@H](C(=O)N[C@@H](CC)c3ccccc3)N(C(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)(C)C)C2)c2c1-c1cnc(N)c(c1)N1CCC[C@@H]1c1cc(F)ccc1C(=O)N(C)C2
• InChI: InChI=1S/C56H76FN13O7/c1-10-42(36-15-12-11-13-16-36)63-53(73)45-31-39(33-69(45)55(75)49(56(3,4)5)64-52(72)35(2)59-6)61-21-26-77-28-27-76-25-20-47(71)66(8)23-24-70-46-34-67(9)54(74)40-19-18-38(57)30-41(40)43-17-14-22-68(43)44-29-37(32-62-50(44)58)48(46)51(60-7)65-70/h11-13,15-16,18-19,29-30,32,35,39,42-43,45,49,59,61H,10,14,17,20-28,31,33-34H2,1-6,8-9H3,(H2,58,62)(H,63,73)(H,64,72)/t35-,39-,42+,43-,45-,49+/m1/s1
• InChIKey: VHQRCAMWRXDZOX-JBKMTWGKSA-N
• XLogP: 4.99
• TPSA: 225.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.31
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-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(20),18,21(25),22-octaen-17-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-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-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-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(20),18,21(25),22-octaen-17-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide (CID 166507145) is (2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-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(20),18,21(25),22-octaen-17-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-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-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-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(20),18,21(25),22-octaen-17-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-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-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-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(20),18,21(25),22-octaen-17-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide is [C-]#[N+]c1nn(CCN(C)C(=O)CCOCCOCCN[C@@H]2C[C@H](C(=O)N[C@@H](CC)c3ccccc3)N(C(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)(C)C)C2)c2c1-c1cnc(N)c(c1)N1CCC[C@@H]1c1cc(F)ccc1C(=O)N(C)C2.

What is the InChIKey of (2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-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(20),18,21(25),22-octaen-17-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

The InChIKey is VHQRCAMWRXDZOX-JBKMTWGKSA-N. The full InChI is InChI=1S/C56H76FN13O7/c1-10-42(36-15-12-11-13-16-36)63-53(73)45-31-39(33-69(45)55(75)49(56(3,4)5)64-52(72)35(2)59-6)61-21-26-77-28-27-76-25-20-47(71)66(8)23-24-70-46-34-67(9)54(74)40-19-18-38(57)30-41(40)43-17-14-22-68(43)44-29-37(32-62-50(44)58)48(46)51(60-7)65-70/h11-13,15-16,18-19,29-30,32,35,39,42-43,45,49,59,61H,10,14,17,20-28,31,33-34H2,1-6,8-9H3,(H2,58,62)(H,63,73)(H,64,72)/t35-,39-,42+,43-,45-,49+/m1/s1.

What are the key properties of (2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-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(20),18,21(25),22-octaen-17-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide?

(2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-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(20),18,21(25),22-octaen-17-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide has a molecular weight of 1062.31 g/mol, XLogP of 4.99, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-[2-[2-[3-[2-[(6R)-24-amino-9-fluoro-19-isocyano-14-methyl-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(20),18,21(25),22-octaen-17-yl]ethyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1-phenylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166507145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).