N-[(2S)-1-oxo-1-[[(1R,13R,15S,16S)-5,15,22-trihydroxy-21-methoxy-6,20,24-trimethyl-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]methylamino]propan-2-yl]butanamide

C32H42N4O8 — CID 71070829

About N-[(2S)-1-oxo-1-[[(1R,13R,15S,16S)-5,15,22-trihydroxy-21-methoxy-6,20,24-trimethyl-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]methylamino]propan-2-yl]butanamide

N-[(2S)-1-oxo-1-[[(1R,13R,15S,16S)-5,15,22-trihydroxy-21-methoxy-6,20,24-trimethyl-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]methylamino]propan-2-yl]butanamide (PubChem CID 71070829) has the molecular formula C32H42N4O8 and a molecular weight of 610.71 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-[[(1R,13R,15S,16S)-5,15,22-trihydroxy-21-methoxy-6,20,24-trimethyl-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]methylamino]propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-oxo-1-[[(1R,13R,15S,16S)-5,15,22-trihydroxy-21-methoxy-6,20,24-trimethyl-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]methylamino]propan-2-yl]butanamide
• PubChem CID: 71070829
• Molecular Formula: C32H42N4O8
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.30
• IUPAC Name: N-[(2S)-1-oxo-1-[[(1R,13R,15S,16S)-5,15,22-trihydroxy-21-methoxy-6,20,24-trimethyl-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]methylamino]propan-2-yl]butanamide
• SMILES: CCCC(=O)N[C@@H](C)C(=O)NC[C@H]1c2c(c(O)c(C)c3c2OCO3)CC2[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@H](O)N21)N3C
• InChI: InChI=1S/C32H42N4O8/c1-7-8-22(37)34-16(4)31(40)33-12-21-24-18(26(38)15(3)29-30(24)44-13-43-29)11-19-25-23-17(9-14(2)28(42-6)27(23)39)10-20(35(25)5)32(41)36(19)21/h9,16,19-21,25,32,38-39,41H,7-8,10-13H2,1-6H3,(H,33,40)(H,34,37)/t16-,19?,20-,21-,25-,32-/m0/s1
• InChIKey: FTJDKIOCWHPUGN-XUFZZRMYSA-N
• XLogP: 2.07
• TPSA: 153.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-[[(1R,13R,15S,16S)-5,15,22-trihydroxy-21-methoxy-6,20,24-trimethyl-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]methylamino]propan-2-yl]butanamide?

The IUPAC name of N-[(2S)-1-oxo-1-[[(1R,13R,15S,16S)-5,15,22-trihydroxy-21-methoxy-6,20,24-trimethyl-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]methylamino]propan-2-yl]butanamide (CID 71070829) is N-[(2S)-1-oxo-1-[[(1R,13R,15S,16S)-5,15,22-trihydroxy-21-methoxy-6,20,24-trimethyl-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]methylamino]propan-2-yl]butanamide.

What is the SMILES notation for N-[(2S)-1-oxo-1-[[(1R,13R,15S,16S)-5,15,22-trihydroxy-21-methoxy-6,20,24-trimethyl-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]methylamino]propan-2-yl]butanamide?

The canonical SMILES for N-[(2S)-1-oxo-1-[[(1R,13R,15S,16S)-5,15,22-trihydroxy-21-methoxy-6,20,24-trimethyl-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]methylamino]propan-2-yl]butanamide is CCCC(=O)N[C@@H](C)C(=O)NC[C@H]1c2c(c(O)c(C)c3c2OCO3)CC2[C@H]3c4c(cc(C)c(OC)c4O)C[C@@H]([C@H](O)N21)N3C.

What is the InChIKey of N-[(2S)-1-oxo-1-[[(1R,13R,15S,16S)-5,15,22-trihydroxy-21-methoxy-6,20,24-trimethyl-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]methylamino]propan-2-yl]butanamide?

The InChIKey is FTJDKIOCWHPUGN-XUFZZRMYSA-N. The full InChI is InChI=1S/C32H42N4O8/c1-7-8-22(37)34-16(4)31(40)33-12-21-24-18(26(38)15(3)29-30(24)44-13-43-29)11-19-25-23-17(9-14(2)28(42-6)27(23)39)10-20(35(25)5)32(41)36(19)21/h9,16,19-21,25,32,38-39,41H,7-8,10-13H2,1-6H3,(H,33,40)(H,34,37)/t16-,19?,20-,21-,25-,32-/m0/s1.

What are the key properties of N-[(2S)-1-oxo-1-[[(1R,13R,15S,16S)-5,15,22-trihydroxy-21-methoxy-6,20,24-trimethyl-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]methylamino]propan-2-yl]butanamide?

N-[(2S)-1-oxo-1-[[(1R,13R,15S,16S)-5,15,22-trihydroxy-21-methoxy-6,20,24-trimethyl-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]methylamino]propan-2-yl]butanamide has a molecular weight of 610.71 g/mol, XLogP of 2.07, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-oxo-1-[[(1R,13R,15S,16S)-5,15,22-trihydroxy-21-methoxy-6,20,24-trimethyl-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]methylamino]propan-2-yl]butanamide is sourced from PubChem (CID 71070829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).