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

C40H54N6O9 — CID 11614725

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

(7R,9S,12S)-12-tert-butyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide (PubChem CID 11614725) has the molecular formula C40H54N6O9 and a molecular weight of 762.91 g/mol. Its IUPAC name is (7R,9S,12S)-12-tert-butyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-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)-12-tert-butyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
• PubChem CID: 11614725
• Molecular Formula: C40H54N6O9
• Molecular Weight: 762.91 g/mol
• Exact Mass: 762.40
• IUPAC Name: (7R,9S,12S)-12-tert-butyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C40H54N6O9/c1-7-13-29(34(49)37(51)41-23-32(48)43-33(38(52)45(5)6)26-15-9-8-10-16-26)42-36(50)30-22-28-24-46(30)39(53)35(40(2,3)4)44-31(47)21-25-14-11-17-27(20-25)54-18-12-19-55-28/h8-11,14-17,20,28-30,33,35H,7,12-13,18-19,21-24H2,1-6H3,(H,41,51)(H,42,50)(H,43,48)(H,44,47)/t28-,29+,30+,33+,35-/m1/s1
• InChIKey: UXAWVPCYEOPWKA-HTYVJUCXSA-N
• XLogP: 1.44
• TPSA: 192.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.91
LogP ≤ 5	1.44
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)-12-tert-butyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-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)-12-tert-butyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide (CID 11614725) is (7R,9S,12S)-12-tert-butyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-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)-12-tert-butyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-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)-12-tert-butyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.

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

The InChIKey is UXAWVPCYEOPWKA-HTYVJUCXSA-N. The full InChI is InChI=1S/C40H54N6O9/c1-7-13-29(34(49)37(51)41-23-32(48)43-33(38(52)45(5)6)26-15-9-8-10-16-26)42-36(50)30-22-28-24-46(30)39(53)35(40(2,3)4)44-31(47)21-25-14-11-17-27(20-25)54-18-12-19-55-28/h8-11,14-17,20,28-30,33,35H,7,12-13,18-19,21-24H2,1-6H3,(H,41,51)(H,42,50)(H,43,48)(H,44,47)/t28-,29+,30+,33+,35-/m1/s1.

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

(7R,9S,12S)-12-tert-butyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-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 762.91 g/mol, XLogP of 1.44, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,9S,12S)-12-tert-butyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-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 11614725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).