(2S)-2-amino-N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-(1H-indol-3-yl)propanamide

C39H46N6O7 — CID 173497261

About (2S)-2-amino-N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-(1H-indol-3-yl)propanamide

(2S)-2-amino-N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 173497261) has the molecular formula C39H46N6O7 and a molecular weight of 710.83 g/mol. Its IUPAC name is (2S)-2-amino-N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-(1H-indol-3-yl)propanamide
• PubChem CID: 173497261
• Molecular Formula: C39H46N6O7
• Molecular Weight: 710.83 g/mol
• Exact Mass: 710.34
• IUPAC Name: (2S)-2-amino-N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-(1H-indol-3-yl)propanamide
• SMILES: COc1c(C)c(OC)c2c(c1O)[C@H]1[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H](CNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)N3[C@@H](C#N)[C@@H](C2)N1C
• InChI: InChI=1S/C39H46N6O7/c1-18-35(49-4)22-14-27-32-31-23(36(50-5)19(2)38(52-7)34(31)47)13-26(44(32)3)28(15-40)45(27)29(30(22)33(46)37(18)51-6)17-43-39(48)24(41)12-20-16-42-25-11-9-8-10-21(20)25/h8-11,16,24,26-29,32,42,46-47H,12-14,17,41H2,1-7H3,(H,43,48)/t24-,26+,27-,28-,29-,32+/m0/s1
• InChIKey: JQMXSTLTIDIGFE-XWGJCOHYSA-N
• XLogP: 3.69
• TPSA: 178.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.83
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-(1H-indol-3-yl)propanamide?

The IUPAC name of (2S)-2-amino-N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-(1H-indol-3-yl)propanamide (CID 173497261) is (2S)-2-amino-N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-(1H-indol-3-yl)propanamide.

What is the SMILES notation for (2S)-2-amino-N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-(1H-indol-3-yl)propanamide?

The canonical SMILES for (2S)-2-amino-N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-(1H-indol-3-yl)propanamide is COc1c(C)c(OC)c2c(c1O)[C@H]1[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H](CNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)N3[C@@H](C#N)[C@@H](C2)N1C.

What is the InChIKey of (2S)-2-amino-N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-(1H-indol-3-yl)propanamide?

The InChIKey is JQMXSTLTIDIGFE-XWGJCOHYSA-N. The full InChI is InChI=1S/C39H46N6O7/c1-18-35(49-4)22-14-27-32-31-23(36(50-5)19(2)38(52-7)34(31)47)13-26(44(32)3)28(15-40)45(27)29(30(22)33(46)37(18)51-6)17-43-39(48)24(41)12-20-16-42-25-11-9-8-10-21(20)25/h8-11,16,24,26-29,32,42,46-47H,12-14,17,41H2,1-7H3,(H,43,48)/t24-,26+,27-,28-,29-,32+/m0/s1.

What are the key properties of (2S)-2-amino-N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-(1H-indol-3-yl)propanamide?

(2S)-2-amino-N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 710.83 g/mol, XLogP of 3.69, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[[(1S,2S,10R,12R,13R)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 173497261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).