[(1R,13R,15R,16S)-13-(aminomethyl)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,13R,15R,16S)-15-cyano-13-[[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C78H106N16O19 — CID 157363540

About [(1R,13R,15R,16S)-13-(aminomethyl)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,13R,15R,16S)-15-cyano-13-[[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

[(1R,13R,15R,16S)-13-(aminomethyl)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,13R,15R,16S)-15-cyano-13-[[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 157363540) has the molecular formula C78H106N16O19 and a molecular weight of 1571.80 g/mol. Its IUPAC name is [(1R,13R,15R,16S)-13-(aminomethyl)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,13R,15R,16S)-15-cyano-13-[[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

• Compound Name: [(1R,13R,15R,16S)-13-(aminomethyl)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,13R,15R,16S)-15-cyano-13-[[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• PubChem CID: 157363540
• Molecular Formula: C78H106N16O19
• Molecular Weight: 1571.80 g/mol
• Exact Mass: 1570.78
• IUPAC Name: [(1R,13R,15R,16S)-13-(aminomethyl)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,13R,15R,16S)-15-cyano-13-[[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CN)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C39H52N8O9.C28H32N4O6.C11H22N4O4/c1-18-12-21-13-24-26(15-40)47-25(30(46(24)7)28(21)31(49)32(18)52-8)14-22-29(35-34(53-17-54-35)19(2)33(22)55-20(3)48)27(47)16-44-36(50)23(10-9-11-43-37(41)42)45-38(51)56-39(4,5)6;1-12-6-15-7-17-19(9-29)32-18(23(31(17)4)21(15)24(34)25(12)35-5)8-16-22(20(32)10-30)28-27(36-11-37-28)13(2)26(16)38-14(3)33;1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13/h12,23-27,30,49H,9-11,13-14,16-17H2,1-8H3,(H,44,50)(H,45,51)(H4,41,42,43);6,17-20,23,34H,7-8,10-11,30H2,1-5H3;7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14)/t23-,24-,25?,26-,27-,30-;17-,18?,19-,20-,23-;7-/m000/s1
• InChIKey: BIXIXEXDEGTSOQ-YYLLFJJZSA-N
• XLogP: 4.93
• TPSA: 506.86 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1571.80
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15R,16S)-13-(aminomethyl)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,13R,15R,16S)-15-cyano-13-[[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The IUPAC name of [(1R,13R,15R,16S)-13-(aminomethyl)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,13R,15R,16S)-15-cyano-13-[[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 157363540) is [(1R,13R,15R,16S)-13-(aminomethyl)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,13R,15R,16S)-15-cyano-13-[[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

What is the SMILES notation for [(1R,13R,15R,16S)-13-(aminomethyl)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,13R,15R,16S)-15-cyano-13-[[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The canonical SMILES for [(1R,13R,15R,16S)-13-(aminomethyl)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,13R,15R,16S)-15-cyano-13-[[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)O.COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CN)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of [(1R,13R,15R,16S)-13-(aminomethyl)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,13R,15R,16S)-15-cyano-13-[[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The InChIKey is BIXIXEXDEGTSOQ-YYLLFJJZSA-N. The full InChI is InChI=1S/C39H52N8O9.C28H32N4O6.C11H22N4O4/c1-18-12-21-13-24-26(15-40)47-25(30(46(24)7)28(21)31(49)32(18)52-8)14-22-29(35-34(53-17-54-35)19(2)33(22)55-20(3)48)27(47)16-44-36(50)23(10-9-11-43-37(41)42)45-38(51)56-39(4,5)6;1-12-6-15-7-17-19(9-29)32-18(23(31(17)4)21(15)24(34)25(12)35-5)8-16-22(20(32)10-30)28-27(36-11-37-28)13(2)26(16)38-14(3)33;1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13/h12,23-27,30,49H,9-11,13-14,16-17H2,1-8H3,(H,44,50)(H,45,51)(H4,41,42,43);6,17-20,23,34H,7-8,10-11,30H2,1-5H3;7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14)/t23-,24-,25?,26-,27-,30-;17-,18?,19-,20-,23-;7-/m000/s1.

What are the key properties of [(1R,13R,15R,16S)-13-(aminomethyl)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,13R,15R,16S)-15-cyano-13-[[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

[(1R,13R,15R,16S)-13-(aminomethyl)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,13R,15R,16S)-15-cyano-13-[[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 1571.80 g/mol, XLogP of 4.93, 19 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R,16S)-13-(aminomethyl)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,13R,15R,16S)-15-cyano-13-[[[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 157363540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).