N-[2-[(6R)-24-amino-19-cyano-9-fluoro-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-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide

C58H78FN13O6 — CID 146476830

About N-[2-[(6R)-24-amino-19-cyano-9-fluoro-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-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide

N-[2-[(6R)-24-amino-19-cyano-9-fluoro-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-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide (PubChem CID 146476830) has the molecular formula C58H78FN13O6 and a molecular weight of 1072.34 g/mol. Its IUPAC name is N-[2-[(6R)-24-amino-19-cyano-9-fluoro-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-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide.

Molecular Properties

• Compound Name: N-[2-[(6R)-24-amino-19-cyano-9-fluoro-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-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide
• PubChem CID: 146476830
• Molecular Formula: C58H78FN13O6
• Molecular Weight: 1072.34 g/mol
• Exact Mass: 1071.62
• IUPAC Name: N-[2-[(6R)-24-amino-19-cyano-9-fluoro-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-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide
• SMILES: CC[C@H](NC(=O)[C@H]1C[C@@H](NC(=O)CCCCCCCCC(=O)NCCn2nc3c(c2C#N)-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/C58H78FN13O6/c1-8-43(37-19-14-13-15-20-37)66-55(76)47-31-40(34-71(47)57(78)52(58(3,4)5)67-54(75)36(2)62-6)65-50(74)23-17-12-10-9-11-16-22-49(73)63-26-28-72-48(32-60)51-38-29-46(53(61)64-33-38)70-27-18-21-45(70)42-30-39(59)24-25-41(42)56(77)69(7)35-44(51)68-72/h13-15,19-20,24-25,29-30,33,36,40,43,45,47,52,62H,8-12,16-18,21-23,26-28,31,34-35H2,1-7H3,(H2,61,64)(H,63,73)(H,65,74)(H,66,76)(H,67,75)/t36-,40-,43+,45-,47-,52+/m1/s1
• InChIKey: LJQQXPMRNMMFGV-PJUDFWTRSA-N
• XLogP: 6.19
• TPSA: 252.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1072.34
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-19-cyano-9-fluoro-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-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide?

The IUPAC name of N-[2-[(6R)-24-amino-19-cyano-9-fluoro-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-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide (CID 146476830) is N-[2-[(6R)-24-amino-19-cyano-9-fluoro-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-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide.

What is the SMILES notation for N-[2-[(6R)-24-amino-19-cyano-9-fluoro-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-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide?

The canonical SMILES for N-[2-[(6R)-24-amino-19-cyano-9-fluoro-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-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide is CC[C@H](NC(=O)[C@H]1C[C@@H](NC(=O)CCCCCCCCC(=O)NCCn2nc3c(c2C#N)-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-19-cyano-9-fluoro-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-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide?

The InChIKey is LJQQXPMRNMMFGV-PJUDFWTRSA-N. The full InChI is InChI=1S/C58H78FN13O6/c1-8-43(37-19-14-13-15-20-37)66-55(76)47-31-40(34-71(47)57(78)52(58(3,4)5)67-54(75)36(2)62-6)65-50(74)23-17-12-10-9-11-16-22-49(73)63-26-28-72-48(32-60)51-38-29-46(53(61)64-33-38)70-27-18-21-45(70)42-30-39(59)24-25-41(42)56(77)69(7)35-44(51)68-72/h13-15,19-20,24-25,29-30,33,36,40,43,45,47,52,62H,8-12,16-18,21-23,26-28,31,34-35H2,1-7H3,(H2,61,64)(H,63,73)(H,65,74)(H,66,76)(H,67,75)/t36-,40-,43+,45-,47-,52+/m1/s1.

What are the key properties of N-[2-[(6R)-24-amino-19-cyano-9-fluoro-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-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide?

N-[2-[(6R)-24-amino-19-cyano-9-fluoro-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-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide has a molecular weight of 1072.34 g/mol, XLogP of 6.19, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(6R)-24-amino-19-cyano-9-fluoro-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-[[(1S)-1-phenylpropyl]carbamoyl]pyrrolidin-3-yl]decanediamide is sourced from PubChem (CID 146476830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).