(2S)-N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-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]-1-methylpyrrolidine-2-carboxamide

C32H39N5O5 — CID 160518119

About (2S)-N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-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]-1-methylpyrrolidine-2-carboxamide

(2S)-N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-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]-1-methylpyrrolidine-2-carboxamide (PubChem CID 160518119) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is (2S)-N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-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]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-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]-1-methylpyrrolidine-2-carboxamide
• PubChem CID: 160518119
• Molecular Formula: C32H39N5O5
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.30
• IUPAC Name: (2S)-N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-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]-1-methylpyrrolidine-2-carboxamide
• SMILES: Cc1cc2c(c(O)c1C)[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)[C@@H]4CCCN4C)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C32H39N5O5/c1-15-9-18-10-21-23(12-33)37-22(27(36(21)5)25(18)29(39)16(15)2)11-19-26(31-30(41-14-42-31)17(3)28(19)38)24(37)13-34-32(40)20-7-6-8-35(20)4/h9,20-24,27,38-39H,6-8,10-11,13-14H2,1-5H3,(H,34,40)/t20-,21-,22?,23-,24-,27-/m0/s1
• InChIKey: SVYYIDGWQFHPEO-RAQHJYSHSA-N
• XLogP: 2.73
• TPSA: 121.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-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]-1-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-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]-1-methylpyrrolidine-2-carboxamide (CID 160518119) is (2S)-N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-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]-1-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-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]-1-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-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]-1-methylpyrrolidine-2-carboxamide is Cc1cc2c(c(O)c1C)[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)[C@@H]4CCCN4C)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of (2S)-N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-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]-1-methylpyrrolidine-2-carboxamide?

The InChIKey is SVYYIDGWQFHPEO-RAQHJYSHSA-N. The full InChI is InChI=1S/C32H39N5O5/c1-15-9-18-10-21-23(12-33)37-22(27(36(21)5)25(18)29(39)16(15)2)11-19-26(31-30(41-14-42-31)17(3)28(19)38)24(37)13-34-32(40)20-7-6-8-35(20)4/h9,20-24,27,38-39H,6-8,10-11,13-14H2,1-5H3,(H,34,40)/t20-,21-,22?,23-,24-,27-/m0/s1.

What are the key properties of (2S)-N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-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]-1-methylpyrrolidine-2-carboxamide?

(2S)-N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-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]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 573.69 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-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]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 160518119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).