tert-butyl N-[1-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate

C36H47N5O9 — CID 58592676

About tert-butyl N-[1-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 58592676) has the molecular formula C36H47N5O9 and a molecular weight of 693.80 g/mol. Its IUPAC name is tert-butyl N-[1-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 58592676
• Molecular Formula: C36H47N5O9
• Molecular Weight: 693.80 g/mol
• Exact Mass: 693.34
• IUPAC Name: tert-butyl N-[1-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate
• SMILES: COCOc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)C(C)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5
• InChI: InChI=1S/C36H47N5O9/c1-17-10-20-11-22-24(13-37)41-23(28(40(22)7)26(20)32(30(17)46-9)47-15-45-8)12-21-27(33-31(48-16-49-33)18(2)29(21)42)25(41)14-38-34(43)19(3)39-35(44)50-36(4,5)6/h10,19,22-25,28,42H,11-12,14-16H2,1-9H3,(H,38,43)(H,39,44)/t19?,22-,23?,24+,25+,28+/m1/s1
• InChIKey: PLYYAXNBFKIHSF-UHSTYRNCSA-N
• XLogP: 3.53
• TPSA: 164.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.80
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate (CID 58592676) is tert-butyl N-[1-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate is COCOc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)C(C)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5.

What is the InChIKey of tert-butyl N-[1-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is PLYYAXNBFKIHSF-UHSTYRNCSA-N. The full InChI is InChI=1S/C36H47N5O9/c1-17-10-20-11-22-24(13-37)41-23(28(40(22)7)26(20)32(30(17)46-9)47-15-45-8)12-21-27(33-31(48-16-49-33)18(2)29(21)42)25(41)14-38-34(43)19(3)39-35(44)50-36(4,5)6/h10,19,22-25,28,42H,11-12,14-16H2,1-9H3,(H,38,43)(H,39,44)/t19?,22-,23?,24+,25+,28+/m1/s1.

What are the key properties of tert-butyl N-[1-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 693.80 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58592676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).