N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide

C42H61N5O6 — CID 45142506

About N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide

N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide (PubChem CID 45142506) has the molecular formula C42H61N5O6 and a molecular weight of 731.98 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide
• PubChem CID: 45142506
• Molecular Formula: C42H61N5O6
• Molecular Weight: 731.98 g/mol
• Exact Mass: 731.46
• IUPAC Name: N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide
• SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC[C@H]1c2c(cc(C)c(OC)c2O)C[C@H]2[C@@H]3N[C@@H](Cc4cc(C)c(OC)c(O)c43)[C@H](C#N)N12
• InChI: InChI=1S/C42H61N5O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-34(48)45-27(4)42(51)44-24-33-35-29(20-26(3)40(52-5)38(35)49)22-31-37-36-28(19-25(2)41(53-6)39(36)50)21-30(46-37)32(23-43)47(31)33/h19-20,27,30-33,37,46,49-50H,7-18,21-22,24H2,1-6H3,(H,44,51)(H,45,48)/t27-,30-,31-,32-,33-,37-/m0/s1
• InChIKey: CYAKBFDWECQTEP-YVLSIDGISA-N
• XLogP: 6.48
• TPSA: 156.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.98
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide?

The IUPAC name of N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide (CID 45142506) is N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide.

What is the SMILES notation for N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide?

The canonical SMILES for N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide is CCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)NC[C@H]1c2c(cc(C)c(OC)c2O)C[C@H]2[C@@H]3N[C@@H](Cc4cc(C)c(OC)c(O)c43)[C@H](C#N)N12.

What is the InChIKey of N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide?

The InChIKey is CYAKBFDWECQTEP-YVLSIDGISA-N. The full InChI is InChI=1S/C42H61N5O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-34(48)45-27(4)42(51)44-24-33-35-29(20-26(3)40(52-5)38(35)49)22-31-37-36-28(19-25(2)41(53-6)39(36)50)21-30(46-37)32(23-43)47(31)33/h19-20,27,30-33,37,46,49-50H,7-18,21-22,24H2,1-6H3,(H,44,51)(H,45,48)/t27-,30-,31-,32-,33-,37-/m0/s1.

What are the key properties of N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide?

N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide has a molecular weight of 731.98 g/mol, XLogP of 6.48, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-7,18-dimethoxy-6,17-dimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methylamino]-1-oxopropan-2-yl]tetradecanamide is sourced from PubChem (CID 45142506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).