actinium;(2S)-N-[[(1S,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]-2-(3-phenylpropanoylamino)propanamide

C38H43AcN5O6 — CID 58912434

About actinium;(2S)-N-[[(1S,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]-2-(3-phenylpropanoylamino)propanamide

actinium;(2S)-N-[[(1S,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]-2-(3-phenylpropanoylamino)propanamide (PubChem CID 58912434) has the molecular formula C38H43AcN5O6 and a molecular weight of 892.79 g/mol. Its IUPAC name is actinium;(2S)-N-[[(1S,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]-2-(3-phenylpropanoylamino)propanamide.

Molecular Properties

• Compound Name: actinium;(2S)-N-[[(1S,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]-2-(3-phenylpropanoylamino)propanamide
• PubChem CID: 58912434
• Molecular Formula: C38H43AcN5O6
• Molecular Weight: 892.79 g/mol
• Exact Mass: 892.35
• IUPAC Name: actinium;(2S)-N-[[(1S,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]-2-(3-phenylpropanoylamino)propanamide
• SMILES: Cc1cc2c(c(O)c1C)[C@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)[C@H](C)NC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.[Ac]
• InChI: InChI=1S/C38H43N5O6.Ac/c1-19-13-24-14-26-28(16-39)43-27(33(42(26)5)31(24)35(46)20(19)2)15-25-32(37-36(48-18-49-37)21(3)34(25)45)29(43)17-40-38(47)22(4)41-30(44)12-11-23-9-7-6-8-10-23;/h6-10,13,22,26-29,33,45-46H,11-12,14-15,17-18H2,1-5H3,(H,40,47)(H,41,44);/t22-,26-,27?,28-,29-,33+;/m0./s1
• InChIKey: KAHHNGABPYBXMB-SUVANSHPSA-N
• XLogP: 3.78
• TPSA: 147.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	892.79
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
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 actinium;(2S)-N-[[(1S,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]-2-(3-phenylpropanoylamino)propanamide?

The IUPAC name of actinium;(2S)-N-[[(1S,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]-2-(3-phenylpropanoylamino)propanamide (CID 58912434) is actinium;(2S)-N-[[(1S,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]-2-(3-phenylpropanoylamino)propanamide.

What is the SMILES notation for actinium;(2S)-N-[[(1S,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]-2-(3-phenylpropanoylamino)propanamide?

The canonical SMILES for actinium;(2S)-N-[[(1S,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]-2-(3-phenylpropanoylamino)propanamide is Cc1cc2c(c(O)c1C)[C@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)[C@H](C)NC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.[Ac].

What is the InChIKey of actinium;(2S)-N-[[(1S,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]-2-(3-phenylpropanoylamino)propanamide?

The InChIKey is KAHHNGABPYBXMB-SUVANSHPSA-N. The full InChI is InChI=1S/C38H43N5O6.Ac/c1-19-13-24-14-26-28(16-39)43-27(33(42(26)5)31(24)35(46)20(19)2)15-25-32(37-36(48-18-49-37)21(3)34(25)45)29(43)17-40-38(47)22(4)41-30(44)12-11-23-9-7-6-8-10-23;/h6-10,13,22,26-29,33,45-46H,11-12,14-15,17-18H2,1-5H3,(H,40,47)(H,41,44);/t22-,26-,27?,28-,29-,33+;/m0./s1.

What are the key properties of actinium;(2S)-N-[[(1S,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]-2-(3-phenylpropanoylamino)propanamide?

actinium;(2S)-N-[[(1S,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]-2-(3-phenylpropanoylamino)propanamide has a molecular weight of 892.79 g/mol, XLogP of 3.78, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;(2S)-N-[[(1S,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]-2-(3-phenylpropanoylamino)propanamide is sourced from PubChem (CID 58912434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).