(2S)-4-amino-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-2-(tridecylsulfonylmethyl)butanamide

C45H67N3O9S — CID 147750762

About (2S)-4-amino-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-2-(tridecylsulfonylmethyl)butanamide

(2S)-4-amino-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-2-(tridecylsulfonylmethyl)butanamide (PubChem CID 147750762) has the molecular formula C45H67N3O9S and a molecular weight of 826.11 g/mol. Its IUPAC name is (2S)-4-amino-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-2-(tridecylsulfonylmethyl)butanamide.

Molecular Properties

• Compound Name: (2S)-4-amino-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-2-(tridecylsulfonylmethyl)butanamide
• PubChem CID: 147750762
• Molecular Formula: C45H67N3O9S
• Molecular Weight: 826.11 g/mol
• Exact Mass: 825.46
• IUPAC Name: (2S)-4-amino-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-2-(tridecylsulfonylmethyl)butanamide
• SMILES: CCCCCCCCCCCCCS(=O)(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)C[C@@H](C)C(C)=O)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C45H67N3O9S/c1-6-7-8-9-10-11-12-13-14-15-16-23-58(56,57)29-35(21-22-46)45(55)48(5)43-34-18-20-40(51)37(28-34)36-26-33(17-19-39(36)50)27-38(41(52)24-30(2)32(4)49)47-44(54)31(3)25-42(43)53/h17-20,26,28,30-31,35,38,43,50-51H,6-16,21-25,27,29,46H2,1-5H3,(H,47,54)/t30-,31-,35-,38+,43+/m1/s1
• InChIKey: HCDPZGPUNDFWJN-PDFRUSHJSA-N
• XLogP: 6.78
• TPSA: 201.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.11
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-2-(tridecylsulfonylmethyl)butanamide?

The IUPAC name of (2S)-4-amino-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-2-(tridecylsulfonylmethyl)butanamide (CID 147750762) is (2S)-4-amino-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-2-(tridecylsulfonylmethyl)butanamide.

What is the SMILES notation for (2S)-4-amino-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-2-(tridecylsulfonylmethyl)butanamide?

The canonical SMILES for (2S)-4-amino-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-2-(tridecylsulfonylmethyl)butanamide is CCCCCCCCCCCCCS(=O)(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)C[C@@H](C)C(C)=O)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of (2S)-4-amino-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-2-(tridecylsulfonylmethyl)butanamide?

The InChIKey is HCDPZGPUNDFWJN-PDFRUSHJSA-N. The full InChI is InChI=1S/C45H67N3O9S/c1-6-7-8-9-10-11-12-13-14-15-16-23-58(56,57)29-35(21-22-46)45(55)48(5)43-34-18-20-40(51)37(28-34)36-26-33(17-19-39(36)50)27-38(41(52)24-30(2)32(4)49)47-44(54)31(3)25-42(43)53/h17-20,26,28,30-31,35,38,43,50-51H,6-16,21-25,27,29,46H2,1-5H3,(H,47,54)/t30-,31-,35-,38+,43+/m1/s1.

What are the key properties of (2S)-4-amino-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-2-(tridecylsulfonylmethyl)butanamide?

(2S)-4-amino-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-2-(tridecylsulfonylmethyl)butanamide has a molecular weight of 826.11 g/mol, XLogP of 6.78, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-N-[(8S,11R,14S)-3,18-dihydroxy-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-2-(tridecylsulfonylmethyl)butanamide is sourced from PubChem (CID 147750762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).