N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N'-[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[3-[[(1S)-1-phenylpropyl]amino]propanoyl]pyrrolidin-3-yl]decanediamide

C60H85FN12O7 — CID 167264585

About N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N'-[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[3-[[(1S)-1-phenylpropyl]amino]propanoyl]pyrrolidin-3-yl]decanediamide

N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N'-[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[3-[[(1S)-1-phenylpropyl]amino]propanoyl]pyrrolidin-3-yl]decanediamide (PubChem CID 167264585) has the molecular formula C60H85FN12O7 and a molecular weight of 1105.41 g/mol. Its IUPAC name is N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N'-[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[3-[[(1S)-1-phenylpropyl]amino]propanoyl]pyrrolidin-3-yl]decanediamide.

Molecular Properties

• Compound Name: N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N'-[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[3-[[(1S)-1-phenylpropyl]amino]propanoyl]pyrrolidin-3-yl]decanediamide
• PubChem CID: 167264585
• Molecular Formula: C60H85FN12O7
• Molecular Weight: 1105.41 g/mol
• Exact Mass: 1104.66
• IUPAC Name: N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N'-[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[3-[[(1S)-1-phenylpropyl]amino]propanoyl]pyrrolidin-3-yl]decanediamide
• SMILES: CC[C@H](NCCC(=O)[C@H]1C[C@@H](NC(=O)CCCCCCCCC(=O)NCCn2nc3c(c2OC)-c2cnc(N)c(c2)N2CCC[C@@H]2c2cc(F)ccc2C(=O)N(C)C3)CN1C(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C60H85FN12O7/c1-9-45(39-20-15-14-16-21-39)64-28-27-50(74)48-34-42(36-72(48)58(79)54(60(3,4)5)68-56(77)38(2)63-6)67-52(76)24-18-13-11-10-12-17-23-51(75)65-29-31-73-59(80-8)53-40-32-49(55(62)66-35-40)71-30-19-22-47(71)44-33-41(61)25-26-43(44)57(78)70(7)37-46(53)69-73/h14-16,20-21,25-26,32-33,35,38,42,45,47-48,54,63-64H,9-13,17-19,22-24,27-31,34,36-37H2,1-8H3,(H2,62,66)(H,65,75)(H,67,76)(H,68,77)/t38-,42-,45+,47-,48-,54+/m1/s1
• InChIKey: LWDFEBHRAFKPOK-UVWKLSLKSA-N
• XLogP: 6.76
• TPSA: 238.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1105.41
LogP ≤ 5	6.76
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-[(6R)-24-amino-9-fluoro-19-methoxy-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N'-[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[3-[[(1S)-1-phenylpropyl]amino]propanoyl]pyrrolidin-3-yl]decanediamide?

The IUPAC name of N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N'-[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[3-[[(1S)-1-phenylpropyl]amino]propanoyl]pyrrolidin-3-yl]decanediamide (CID 167264585) is N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N'-[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[3-[[(1S)-1-phenylpropyl]amino]propanoyl]pyrrolidin-3-yl]decanediamide.

What is the SMILES notation for N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N'-[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[3-[[(1S)-1-phenylpropyl]amino]propanoyl]pyrrolidin-3-yl]decanediamide?

The canonical SMILES for N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N'-[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[3-[[(1S)-1-phenylpropyl]amino]propanoyl]pyrrolidin-3-yl]decanediamide is CC[C@H](NCCC(=O)[C@H]1C[C@@H](NC(=O)CCCCCCCCC(=O)NCCn2nc3c(c2OC)-c2cnc(N)c(c2)N2CCC[C@@H]2c2cc(F)ccc2C(=O)N(C)C3)CN1C(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)(C)C)c1ccccc1.

What is the InChIKey of N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N'-[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[3-[[(1S)-1-phenylpropyl]amino]propanoyl]pyrrolidin-3-yl]decanediamide?

The InChIKey is LWDFEBHRAFKPOK-UVWKLSLKSA-N. The full InChI is InChI=1S/C60H85FN12O7/c1-9-45(39-20-15-14-16-21-39)64-28-27-50(74)48-34-42(36-72(48)58(79)54(60(3,4)5)68-56(77)38(2)63-6)67-52(76)24-18-13-11-10-12-17-23-51(75)65-29-31-73-59(80-8)53-40-32-49(55(62)66-35-40)71-30-19-22-47(71)44-33-41(61)25-26-43(44)57(78)70(7)37-46(53)69-73/h14-16,20-21,25-26,32-33,35,38,42,45,47-48,54,63-64H,9-13,17-19,22-24,27-31,34,36-37H2,1-8H3,(H2,62,66)(H,65,75)(H,67,76)(H,68,77)/t38-,42-,45+,47-,48-,54+/m1/s1.

What are the key properties of N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N'-[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[3-[[(1S)-1-phenylpropyl]amino]propanoyl]pyrrolidin-3-yl]decanediamide?

N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N'-[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[3-[[(1S)-1-phenylpropyl]amino]propanoyl]pyrrolidin-3-yl]decanediamide has a molecular weight of 1105.41 g/mol, XLogP of 6.76, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(6R)-24-amino-9-fluoro-19-methoxy-14-methyl-13-oxo-2,14,17,18,23-pentazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(24),7(12),8,10,16,19,21(25),22-octaen-18-yl]ethyl]-N'-[(3R,5R)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[3-[[(1S)-1-phenylpropyl]amino]propanoyl]pyrrolidin-3-yl]decanediamide is sourced from PubChem (CID 167264585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).