(2S)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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-(2-methylsulfinylethyl)-4-oxopentanamide

C39H54N4O9S — CID 148874192

About (2S)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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-(2-methylsulfinylethyl)-4-oxopentanamide

(2S)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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-(2-methylsulfinylethyl)-4-oxopentanamide (PubChem CID 148874192) has the molecular formula C39H54N4O9S and a molecular weight of 754.95 g/mol. Its IUPAC name is (2S)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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-(2-methylsulfinylethyl)-4-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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-(2-methylsulfinylethyl)-4-oxopentanamide
• PubChem CID: 148874192
• Molecular Formula: C39H54N4O9S
• Molecular Weight: 754.95 g/mol
• Exact Mass: 754.36
• IUPAC Name: (2S)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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-(2-methylsulfinylethyl)-4-oxopentanamide
• SMILES: CC(=O)C[C@@H](CCS(C)=O)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(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C39H54N4O9S/c1-23(26(4)45)17-33(46)32-21-27-7-9-35(51-14-12-40)30(20-27)31-22-28(8-10-36(31)52-15-13-41)37(34(47)18-24(2)38(48)42-32)43(5)39(49)29(19-25(3)44)11-16-53(6)50/h7-10,20,22-24,29,32,37H,11-19,21,40-41H2,1-6H3,(H,42,48)/t23-,24-,29-,32+,37+,53?/m1/s1
• InChIKey: PBTWMLMXCBKKQL-PFTDOTJTSA-N
• XLogP: 2.71
• TPSA: 205.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.95
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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-(2-methylsulfinylethyl)-4-oxopentanamide?

The IUPAC name of (2S)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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-(2-methylsulfinylethyl)-4-oxopentanamide (CID 148874192) is (2S)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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-(2-methylsulfinylethyl)-4-oxopentanamide.

What is the SMILES notation for (2S)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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-(2-methylsulfinylethyl)-4-oxopentanamide?

The canonical SMILES for (2S)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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-(2-methylsulfinylethyl)-4-oxopentanamide is CC(=O)C[C@@H](CCS(C)=O)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(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of (2S)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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-(2-methylsulfinylethyl)-4-oxopentanamide?

The InChIKey is PBTWMLMXCBKKQL-PFTDOTJTSA-N. The full InChI is InChI=1S/C39H54N4O9S/c1-23(26(4)45)17-33(46)32-21-27-7-9-35(51-14-12-40)30(20-27)31-22-28(8-10-36(31)52-15-13-41)37(34(47)18-24(2)38(48)42-32)43(5)39(49)29(19-25(3)44)11-16-53(6)50/h7-10,20,22-24,29,32,37H,11-19,21,40-41H2,1-6H3,(H,42,48)/t23-,24-,29-,32+,37+,53?/m1/s1.

What are the key properties of (2S)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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-(2-methylsulfinylethyl)-4-oxopentanamide?

(2S)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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-(2-methylsulfinylethyl)-4-oxopentanamide has a molecular weight of 754.95 g/mol, XLogP of 2.71, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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-(2-methylsulfinylethyl)-4-oxopentanamide is sourced from PubChem (CID 148874192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).