[(1S,13R,15R,16R)-13-[[[(2S)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20-dimethyl-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] ethyl carbonate

C31H37N5O8 — CID 173496432

About [(1S,13R,15R,16R)-13-[[[(2S)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20-dimethyl-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] ethyl carbonate

[(1S,13R,15R,16R)-13-[[[(2S)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20-dimethyl-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] ethyl carbonate (PubChem CID 173496432) has the molecular formula C31H37N5O8 and a molecular weight of 607.66 g/mol. Its IUPAC name is [(1S,13R,15R,16R)-13-[[[(2S)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20-dimethyl-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] ethyl carbonate.

Molecular Properties

• Compound Name: [(1S,13R,15R,16R)-13-[[[(2S)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20-dimethyl-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] ethyl carbonate
• PubChem CID: 173496432
• Molecular Formula: C31H37N5O8
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.26
• IUPAC Name: [(1S,13R,15R,16R)-13-[[[(2S)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20-dimethyl-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] ethyl carbonate
• SMILES: CCOC(=O)Oc1c(C)c2c(c3c1CC1[C@H]4N[C@H](Cc5cc(C)c(OC)c(O)c54)[C@H](C#N)N1[C@H]3CNC(=O)[C@H](C)N)OCO2
• InChI: InChI=1S/C31H37N5O8/c1-6-41-31(39)44-27-14(3)28-29(43-12-42-28)23-17(27)9-19-24-22-16(7-13(2)26(40-5)25(22)37)8-18(35-24)20(10-32)36(19)21(23)11-34-30(38)15(4)33/h7,15,18-21,24,35,37H,6,8-9,11-12,33H2,1-5H3,(H,34,38)/t15-,18+,19?,20-,21-,24+/m0/s1
• InChIKey: NWINDNQAVRNKQC-RTJBIWTRSA-N
• XLogP: 2.17
• TPSA: 177.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,13R,15R,16R)-13-[[[(2S)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20-dimethyl-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] ethyl carbonate?

The IUPAC name of [(1S,13R,15R,16R)-13-[[[(2S)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20-dimethyl-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] ethyl carbonate (CID 173496432) is [(1S,13R,15R,16R)-13-[[[(2S)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20-dimethyl-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] ethyl carbonate.

What is the SMILES notation for [(1S,13R,15R,16R)-13-[[[(2S)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20-dimethyl-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] ethyl carbonate?

The canonical SMILES for [(1S,13R,15R,16R)-13-[[[(2S)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20-dimethyl-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] ethyl carbonate is CCOC(=O)Oc1c(C)c2c(c3c1CC1[C@H]4N[C@H](Cc5cc(C)c(OC)c(O)c54)[C@H](C#N)N1[C@H]3CNC(=O)[C@H](C)N)OCO2.

What is the InChIKey of [(1S,13R,15R,16R)-13-[[[(2S)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20-dimethyl-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] ethyl carbonate?

The InChIKey is NWINDNQAVRNKQC-RTJBIWTRSA-N. The full InChI is InChI=1S/C31H37N5O8/c1-6-41-31(39)44-27-14(3)28-29(43-12-42-28)23-17(27)9-19-24-22-16(7-13(2)26(40-5)25(22)37)8-18(35-24)20(10-32)36(19)21(23)11-34-30(38)15(4)33/h7,15,18-21,24,35,37H,6,8-9,11-12,33H2,1-5H3,(H,34,38)/t15-,18+,19?,20-,21-,24+/m0/s1.

What are the key properties of [(1S,13R,15R,16R)-13-[[[(2S)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20-dimethyl-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] ethyl carbonate?

[(1S,13R,15R,16R)-13-[[[(2S)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20-dimethyl-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] ethyl carbonate has a molecular weight of 607.66 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,13R,15R,16R)-13-[[[(2S)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20-dimethyl-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] ethyl carbonate is sourced from PubChem (CID 173496432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).