N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanamide;methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate

C72H114N4O11 — CID 160585169

About N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanamide;methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate

N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanamide;methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate (PubChem CID 160585169) has the molecular formula C72H114N4O11 and a molecular weight of 1211.72 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanamide;methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate.

Molecular Properties

• Compound Name: N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanamide;methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate
• PubChem CID: 160585169
• Molecular Formula: C72H114N4O11
• Molecular Weight: 1211.72 g/mol
• Exact Mass: 1210.85
• IUPAC Name: N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanamide;methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate
• SMILES: COC(=O)CCC(=O)C(C)[C@@H]1CCCCCCCCCC(C)(C)[C@H](C)C(=O)N2CC3[C@@H]([C@H]2C(=O)C1)C3(C)C.C[C@@H]1C(=O)N2CC3[C@@H]([C@H]2C(=O)C[C@H](C(O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c2ccccc2)CCCCCCCCCC1(C)C)C3(C)C
• InChI: InChI=1S/C40H61N3O6.C32H53NO5/c1-26-37(48)43-25-29-33(40(29,4)5)35(43)31(45)24-28(20-14-11-9-8-10-12-17-23-39(26,2)3)36(47)30(44)21-22-32(46)41-34(38(49)42(6)7)27-18-15-13-16-19-27;1-21(25(34)16-17-27(36)38-7)23-15-13-11-9-8-10-12-14-18-31(3,4)22(2)30(37)33-20-24-28(32(24,5)6)29(33)26(35)19-23/h13,15-16,18-19,26,28-29,33-36,47H,8-12,14,17,20-25H2,1-7H3,(H,41,46);21-24,28-29H,8-20H2,1-7H3/t26-,28-,29?,33+,34+,35-,36?;21?,22-,23-,24?,28+,29-/m11/s1
• InChIKey: RCHNGBCKMUIZFS-KGLNVTBCSA-N
• XLogP: 12.28
• TPSA: 204.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.72
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanamide;methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate?

The IUPAC name of N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanamide;methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate (CID 160585169) is N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanamide;methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate.

What is the SMILES notation for N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanamide;methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate?

The canonical SMILES for N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanamide;methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate is COC(=O)CCC(=O)C(C)[C@@H]1CCCCCCCCCC(C)(C)[C@H](C)C(=O)N2CC3[C@@H]([C@H]2C(=O)C1)C3(C)C.C[C@@H]1C(=O)N2CC3[C@@H]([C@H]2C(=O)C[C@H](C(O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c2ccccc2)CCCCCCCCCC1(C)C)C3(C)C.

What is the InChIKey of N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanamide;methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate?

The InChIKey is RCHNGBCKMUIZFS-KGLNVTBCSA-N. The full InChI is InChI=1S/C40H61N3O6.C32H53NO5/c1-26-37(48)43-25-29-33(40(29,4)5)35(43)31(45)24-28(20-14-11-9-8-10-12-17-23-39(26,2)3)36(47)30(44)21-22-32(46)41-34(38(49)42(6)7)27-18-15-13-16-19-27;1-21(25(34)16-17-27(36)38-7)23-15-13-11-9-8-10-12-14-18-31(3,4)22(2)30(37)33-20-24-28(32(24,5)6)29(33)26(35)19-23/h13,15-16,18-19,26,28-29,33-36,47H,8-12,14,17,20-25H2,1-7H3,(H,41,46);21-24,28-29H,8-20H2,1-7H3/t26-,28-,29?,33+,34+,35-,36?;21?,22-,23-,24?,28+,29-/m11/s1.

What are the key properties of N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanamide;methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate?

N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanamide;methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate has a molecular weight of 1211.72 g/mol, XLogP of 12.28, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]-5-hydroxy-4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanamide;methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate is sourced from PubChem (CID 160585169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).