(2R)-N-[(2R)-1-[[2-[[(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]-methylamino]-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[methyl(propanoyl)amino]propanamide

C35H47N5O9 — CID 162052154

About (2R)-N-[(2R)-1-[[2-[[(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]-methylamino]-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[methyl(propanoyl)amino]propanamide

(2R)-N-[(2R)-1-[[2-[[(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]-methylamino]-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[methyl(propanoyl)amino]propanamide (PubChem CID 162052154) has the molecular formula C35H47N5O9 and a molecular weight of 681.79 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-[[2-[[(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]-methylamino]-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[methyl(propanoyl)amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-1-[[2-[[(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]-methylamino]-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[methyl(propanoyl)amino]propanamide
• PubChem CID: 162052154
• Molecular Formula: C35H47N5O9
• Molecular Weight: 681.79 g/mol
• Exact Mass: 681.34
• IUPAC Name: (2R)-N-[(2R)-1-[[2-[[(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]-methylamino]-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[methyl(propanoyl)amino]propanamide
• SMILES: CCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)N(C)CC(=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/C35H47N5O9/c1-8-30(45)39(6)26(18-41)34(48)37-21(4)35(49)38(5)17-31(46)40(7)32-23-10-12-28(43)25(16-23)24-15-22(9-11-27(24)42)14-20(3)36-33(47)19(2)13-29(32)44/h9-12,15-16,19-21,26,32,41-43H,8,13-14,17-18H2,1-7H3,(H,36,47)(H,37,48)/t19-,20-,21-,26-,32+/m1/s1
• InChIKey: WGKDLCSULAURIU-ZADCFKFLSA-N
• XLogP: 1.11
• TPSA: 196.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.79
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-[[2-[[(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]-methylamino]-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[methyl(propanoyl)amino]propanamide?

The IUPAC name of (2R)-N-[(2R)-1-[[2-[[(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]-methylamino]-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[methyl(propanoyl)amino]propanamide (CID 162052154) is (2R)-N-[(2R)-1-[[2-[[(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]-methylamino]-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[methyl(propanoyl)amino]propanamide.

What is the SMILES notation for (2R)-N-[(2R)-1-[[2-[[(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]-methylamino]-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[methyl(propanoyl)amino]propanamide?

The canonical SMILES for (2R)-N-[(2R)-1-[[2-[[(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]-methylamino]-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[methyl(propanoyl)amino]propanamide is CCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)N(C)CC(=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 (2R)-N-[(2R)-1-[[2-[[(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]-methylamino]-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[methyl(propanoyl)amino]propanamide?

The InChIKey is WGKDLCSULAURIU-ZADCFKFLSA-N. The full InChI is InChI=1S/C35H47N5O9/c1-8-30(45)39(6)26(18-41)34(48)37-21(4)35(49)38(5)17-31(46)40(7)32-23-10-12-28(43)25(16-23)24-15-22(9-11-27(24)42)14-20(3)36-33(47)19(2)13-29(32)44/h9-12,15-16,19-21,26,32,41-43H,8,13-14,17-18H2,1-7H3,(H,36,47)(H,37,48)/t19-,20-,21-,26-,32+/m1/s1.

What are the key properties of (2R)-N-[(2R)-1-[[2-[[(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]-methylamino]-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[methyl(propanoyl)amino]propanamide?

(2R)-N-[(2R)-1-[[2-[[(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]-methylamino]-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[methyl(propanoyl)amino]propanamide has a molecular weight of 681.79 g/mol, XLogP of 1.11, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-1-[[2-[[(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]-methylamino]-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[methyl(propanoyl)amino]propanamide is sourced from PubChem (CID 162052154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).