(2S,5R)-N-[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-[[(2R)-3-hydroxy-2-[methyl(propanoyl)amino]propanoyl]amino]-N,2-dimethyl-4-oxohexanamide

C36H48N4O9 — CID 161455717

About (2S,5R)-N-[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-[[(2R)-3-hydroxy-2-[methyl(propanoyl)amino]propanoyl]amino]-N,2-dimethyl-4-oxohexanamide

(2S,5R)-N-[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-[[(2R)-3-hydroxy-2-[methyl(propanoyl)amino]propanoyl]amino]-N,2-dimethyl-4-oxohexanamide (PubChem CID 161455717) has the molecular formula C36H48N4O9 and a molecular weight of 680.80 g/mol. Its IUPAC name is (2S,5R)-N-[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-[[(2R)-3-hydroxy-2-[methyl(propanoyl)amino]propanoyl]amino]-N,2-dimethyl-4-oxohexanamide.

Molecular Properties

• Compound Name: (2S,5R)-N-[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-[[(2R)-3-hydroxy-2-[methyl(propanoyl)amino]propanoyl]amino]-N,2-dimethyl-4-oxohexanamide
• PubChem CID: 161455717
• Molecular Formula: C36H48N4O9
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.34
• IUPAC Name: (2S,5R)-N-[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-[[(2R)-3-hydroxy-2-[methyl(propanoyl)amino]propanoyl]amino]-N,2-dimethyl-4-oxohexanamide
• SMILES: CCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)C[C@H](C)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C36H48N4O9/c1-8-32(46)39(6)27(18-41)35(48)38-22(5)30(44)14-20(3)36(49)40(7)33-24-10-12-29(43)26(17-24)25-16-23(9-11-28(25)42)15-21(4)37-34(47)19(2)13-31(33)45/h9-12,16-17,19-22,27,33,41-43H,8,13-15,18H2,1-7H3,(H,37,47)(H,38,48)/t19-,20+,21-,22-,27-,33+/m1/s1
• InChIKey: MBJAQRQGBDSPGW-NPIUWVTGSA-N
• XLogP: 2.25
• TPSA: 193.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-[[(2R)-3-hydroxy-2-[methyl(propanoyl)amino]propanoyl]amino]-N,2-dimethyl-4-oxohexanamide?

The IUPAC name of (2S,5R)-N-[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-[[(2R)-3-hydroxy-2-[methyl(propanoyl)amino]propanoyl]amino]-N,2-dimethyl-4-oxohexanamide (CID 161455717) is (2S,5R)-N-[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-[[(2R)-3-hydroxy-2-[methyl(propanoyl)amino]propanoyl]amino]-N,2-dimethyl-4-oxohexanamide.

What is the SMILES notation for (2S,5R)-N-[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-[[(2R)-3-hydroxy-2-[methyl(propanoyl)amino]propanoyl]amino]-N,2-dimethyl-4-oxohexanamide?

The canonical SMILES for (2S,5R)-N-[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-[[(2R)-3-hydroxy-2-[methyl(propanoyl)amino]propanoyl]amino]-N,2-dimethyl-4-oxohexanamide is CCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)C[C@H](C)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of (2S,5R)-N-[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-[[(2R)-3-hydroxy-2-[methyl(propanoyl)amino]propanoyl]amino]-N,2-dimethyl-4-oxohexanamide?

The InChIKey is MBJAQRQGBDSPGW-NPIUWVTGSA-N. The full InChI is InChI=1S/C36H48N4O9/c1-8-32(46)39(6)27(18-41)35(48)38-22(5)30(44)14-20(3)36(49)40(7)33-24-10-12-29(43)26(17-24)25-16-23(9-11-28(25)42)15-21(4)37-34(47)19(2)13-31(33)45/h9-12,16-17,19-22,27,33,41-43H,8,13-15,18H2,1-7H3,(H,37,47)(H,38,48)/t19-,20+,21-,22-,27-,33+/m1/s1.

What are the key properties of (2S,5R)-N-[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-[[(2R)-3-hydroxy-2-[methyl(propanoyl)amino]propanoyl]amino]-N,2-dimethyl-4-oxohexanamide?

(2S,5R)-N-[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-[[(2R)-3-hydroxy-2-[methyl(propanoyl)amino]propanoyl]amino]-N,2-dimethyl-4-oxohexanamide has a molecular weight of 680.80 g/mol, XLogP of 2.25, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-N-[(8R,11R,14S)-3,18-dihydroxy-8,11-dimethyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-5-[[(2R)-3-hydroxy-2-[methyl(propanoyl)amino]propanoyl]amino]-N,2-dimethyl-4-oxohexanamide is sourced from PubChem (CID 161455717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).