(7R,9S,12S)-12-butan-2-yl-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-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide

C42H58N6O9 — CID 23646106

About (7R,9S,12S)-12-butan-2-yl-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-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide

(7R,9S,12S)-12-butan-2-yl-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-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide (PubChem CID 23646106) has the molecular formula C42H58N6O9 and a molecular weight of 790.96 g/mol. Its IUPAC name is (7R,9S,12S)-12-butan-2-yl-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-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-butan-2-yl-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-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
• PubChem CID: 23646106
• Molecular Formula: C42H58N6O9
• Molecular Weight: 790.96 g/mol
• Exact Mass: 790.43
• IUPAC Name: (7R,9S,12S)-12-butan-2-yl-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-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)CC)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/C42H58N6O9/c1-8-14-31(37(51)39(53)43-24-34(50)46-36(40(54)47(6)7)28-16-11-10-12-17-28)44-38(52)32-23-30-25-48(32)41(55)35(26(3)9-2)45-33(49)22-27-15-13-18-29(21-27)56-20-19-42(4,5)57-30/h10-13,15-18,21,26,30-32,35-36H,8-9,14,19-20,22-25H2,1-7H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50)/t26?,30-,31?,32+,35+,36+/m1/s1
• InChIKey: WLORIZRWVLDMDY-BTHADGLKSA-N
• XLogP: 2.22
• TPSA: 192.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.96
LogP ≤ 5	2.22
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-butan-2-yl-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-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-butan-2-yl-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-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide (CID 23646106) is (7R,9S,12S)-12-butan-2-yl-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-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-butan-2-yl-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-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-butan-2-yl-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-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)CC)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)-12-butan-2-yl-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-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?

The InChIKey is WLORIZRWVLDMDY-BTHADGLKSA-N. The full InChI is InChI=1S/C42H58N6O9/c1-8-14-31(37(51)39(53)43-24-34(50)46-36(40(54)47(6)7)28-16-11-10-12-17-28)44-38(52)32-23-30-25-48(32)41(55)35(26(3)9-2)45-33(49)22-27-15-13-18-29(21-27)56-20-19-42(4,5)57-30/h10-13,15-18,21,26,30-32,35-36H,8-9,14,19-20,22-25H2,1-7H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50)/t26?,30-,31?,32+,35+,36+/m1/s1.

What are the key properties of (7R,9S,12S)-12-butan-2-yl-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-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?

(7R,9S,12S)-12-butan-2-yl-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-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 790.96 g/mol, XLogP of 2.22, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,9S,12S)-12-butan-2-yl-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-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 23646106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).