N-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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]methyl]-3-phenylpropanamide

C36H40N4O5 — CID 135972695

About N-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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]methyl]-3-phenylpropanamide

N-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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]methyl]-3-phenylpropanamide (PubChem CID 135972695) has the molecular formula C36H40N4O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is N-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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]methyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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]methyl]-3-phenylpropanamide
• PubChem CID: 135972695
• Molecular Formula: C36H40N4O5
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.30
• IUPAC Name: N-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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]methyl]-3-phenylpropanamide
• SMILES: COc1c(C)cc2c(c1C)[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5
• InChI: InChI=1S/C36H40N4O5/c1-19-13-23-14-25-27(16-37)40-26(32(39(25)4)30(23)20(2)34(19)43-5)15-24-31(36-35(44-18-45-36)21(3)33(24)42)28(40)17-38-29(41)12-11-22-9-7-6-8-10-22/h6-10,13,25-28,32,42H,11-12,14-15,17-18H2,1-5H3,(H,38,41)/t25-,26?,27+,28+,32+/m1/s1
• InChIKey: PGMYFDNBPNNYPJ-NFRBUQOCSA-N
• XLogP: 4.58
• TPSA: 107.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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]methyl]-3-phenylpropanamide?

The IUPAC name of N-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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]methyl]-3-phenylpropanamide (CID 135972695) is N-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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]methyl]-3-phenylpropanamide.

What is the SMILES notation for N-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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]methyl]-3-phenylpropanamide?

The canonical SMILES for N-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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]methyl]-3-phenylpropanamide is COc1c(C)cc2c(c1C)[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5.

What is the InChIKey of N-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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]methyl]-3-phenylpropanamide?

The InChIKey is PGMYFDNBPNNYPJ-NFRBUQOCSA-N. The full InChI is InChI=1S/C36H40N4O5/c1-19-13-23-14-25-27(16-37)40-26(32(39(25)4)30(23)20(2)34(19)43-5)15-24-31(36-35(44-18-45-36)21(3)33(24)42)28(40)17-38-29(41)12-11-22-9-7-6-8-10-22/h6-10,13,25-28,32,42H,11-12,14-15,17-18H2,1-5H3,(H,38,41)/t25-,26?,27+,28+,32+/m1/s1.

What are the key properties of N-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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]methyl]-3-phenylpropanamide?

N-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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]methyl]-3-phenylpropanamide has a molecular weight of 608.74 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,13R,15R,16R)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-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]methyl]-3-phenylpropanamide is sourced from PubChem (CID 135972695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).