(7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5-dimethyl-11,14-dioxo-12-propan-2-yl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide

C41H56N6O9 — CID 11607429

About (7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5-dimethyl-11,14-dioxo-12-propan-2-yl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide

(7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5-dimethyl-11,14-dioxo-12-propan-2-yl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide (PubChem CID 11607429) has the molecular formula C41H56N6O9 and a molecular weight of 776.93 g/mol. Its IUPAC name is (7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5-dimethyl-11,14-dioxo-12-propan-2-yl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide.

Molecular Properties

• Compound Name: (7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5-dimethyl-11,14-dioxo-12-propan-2-yl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
• PubChem CID: 11607429
• Molecular Formula: C41H56N6O9
• Molecular Weight: 776.93 g/mol
• Exact Mass: 776.41
• IUPAC Name: (7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5-dimethyl-11,14-dioxo-12-propan-2-yl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C41H56N6O9/c1-8-13-30(36(50)38(52)42-23-33(49)45-35(39(53)46(6)7)27-15-10-9-11-16-27)43-37(51)31-22-29-24-47(31)40(54)34(25(2)3)44-32(48)21-26-14-12-17-28(20-26)55-19-18-41(4,5)56-29/h9-12,14-17,20,25,29-31,34-35H,8,13,18-19,21-24H2,1-7H3,(H,42,52)(H,43,51)(H,44,48)(H,45,49)/t29-,30?,31+,34+,35+/m1/s1
• InChIKey: NPQDEJXAMYXBRX-MIIJRMAJSA-N
• XLogP: 1.83
• TPSA: 192.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.93
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5-dimethyl-11,14-dioxo-12-propan-2-yl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?

The IUPAC name of (7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5-dimethyl-11,14-dioxo-12-propan-2-yl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide (CID 11607429) is (7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5-dimethyl-11,14-dioxo-12-propan-2-yl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide.

What is the SMILES notation for (7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5-dimethyl-11,14-dioxo-12-propan-2-yl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?

The canonical SMILES for (7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5-dimethyl-11,14-dioxo-12-propan-2-yl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide is CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)NC(=O)Cc1cccc(c1)OCCC(C)(C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.

What is the InChIKey of (7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5-dimethyl-11,14-dioxo-12-propan-2-yl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?

The InChIKey is NPQDEJXAMYXBRX-MIIJRMAJSA-N. The full InChI is InChI=1S/C41H56N6O9/c1-8-13-30(36(50)38(52)42-23-33(49)45-35(39(53)46(6)7)27-15-10-9-11-16-27)43-37(51)31-22-29-24-47(31)40(54)34(25(2)3)44-32(48)21-26-14-12-17-28(20-26)55-19-18-41(4,5)56-29/h9-12,14-17,20,25,29-31,34-35H,8,13,18-19,21-24H2,1-7H3,(H,42,52)(H,43,51)(H,44,48)(H,45,49)/t29-,30?,31+,34+,35+/m1/s1.

What are the key properties of (7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5-dimethyl-11,14-dioxo-12-propan-2-yl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?

(7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5-dimethyl-11,14-dioxo-12-propan-2-yl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide has a molecular weight of 776.93 g/mol, XLogP of 1.83, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5-dimethyl-11,14-dioxo-12-propan-2-yl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide is sourced from PubChem (CID 11607429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).