(2S)-N-[[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C34H38F3N5O7 — CID 173496325

About (2S)-N-[[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide

(2S)-N-[[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 173496325) has the molecular formula C34H38F3N5O7 and a molecular weight of 685.70 g/mol. Its IUPAC name is (2S)-N-[[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
• PubChem CID: 173496325
• Molecular Formula: C34H38F3N5O7
• Molecular Weight: 685.70 g/mol
• Exact Mass: 685.27
• IUPAC Name: (2S)-N-[[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
• SMILES: C=CCOc1c(C)c2c(c3c1CC1[C@@H]4c5c(cc(C)c(OC)c5O)C[C@@H]([C@H](C#N)N1[C@H]3CNC(=O)[C@H](C)NC(=O)C(F)(F)F)N4C)OCO2
• InChI: InChI=1S/C34H38F3N5O7/c1-7-8-47-29-16(3)30-31(49-14-48-30)25-19(29)11-21-26-24-18(9-15(2)28(46-6)27(24)43)10-20(41(26)5)22(12-38)42(21)23(25)13-39-32(44)17(4)40-33(45)34(35,36)37/h7,9,17,20-23,26,43H,1,8,10-11,13-14H2,2-6H3,(H,39,44)(H,40,45)/t17-,20-,21?,22-,23-,26+/m0/s1
• InChIKey: MZVCRIKOCPRWNQ-GLONZHQBSA-N
• XLogP: 3.27
• TPSA: 145.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.70
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

The IUPAC name of (2S)-N-[[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 173496325) is (2S)-N-[[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

What is the SMILES notation for (2S)-N-[[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

The canonical SMILES for (2S)-N-[[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide is C=CCOc1c(C)c2c(c3c1CC1[C@@H]4c5c(cc(C)c(OC)c5O)C[C@@H]([C@H](C#N)N1[C@H]3CNC(=O)[C@H](C)NC(=O)C(F)(F)F)N4C)OCO2.

What is the InChIKey of (2S)-N-[[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

The InChIKey is MZVCRIKOCPRWNQ-GLONZHQBSA-N. The full InChI is InChI=1S/C34H38F3N5O7/c1-7-8-47-29-16(3)30-31(49-14-48-30)25-19(29)11-21-26-24-18(9-15(2)28(46-6)27(24)43)10-20(41(26)5)22(12-38)42(21)23(25)13-39-32(44)17(4)40-33(45)34(35,36)37/h7,9,17,20-23,26,43H,1,8,10-11,13-14H2,2-6H3,(H,39,44)(H,40,45)/t17-,20-,21?,22-,23-,26+/m0/s1.

What are the key properties of (2S)-N-[[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

(2S)-N-[[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 685.70 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 173496325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).