(5R,7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-1-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methyl-11,14-dioxo-12-phenyl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide

C44H56N6O9 — CID 149037320

About (5R,7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-1-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methyl-11,14-dioxo-12-phenyl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide

(5R,7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-1-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methyl-11,14-dioxo-12-phenyl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide (PubChem CID 149037320) has the molecular formula C44H56N6O9 and a molecular weight of 812.97 g/mol. Its IUPAC name is (5R,7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-1-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methyl-11,14-dioxo-12-phenyl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide.

Molecular Properties

• Compound Name: (5R,7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-1-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methyl-11,14-dioxo-12-phenyl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
• PubChem CID: 149037320
• Molecular Formula: C44H56N6O9
• Molecular Weight: 812.97 g/mol
• Exact Mass: 812.41
• IUPAC Name: (5R,7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-1-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methyl-11,14-dioxo-12-phenyl-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](c1ccccc1)NC(=O)Cc1cccc(c1)OCC[C@@H](C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)C1C=CC=CC1C
• InChI: InChI=1S/C44H56N6O9/c1-6-13-34(40(53)42(55)45-25-37(52)48-39(43(56)49(4)5)33-19-11-10-14-27(33)2)46-41(54)35-24-32-26-50(35)44(57)38(30-16-8-7-9-17-30)47-36(51)23-29-15-12-18-31(22-29)58-21-20-28(3)59-32/h7-12,14-19,22,27-28,32-35,38-39H,6,13,20-21,23-26H2,1-5H3,(H,45,55)(H,46,54)(H,47,51)(H,48,52)/t27?,28-,32-,33?,34?,35+,38+,39+/m1/s1
• InChIKey: QGWKJGCNRQSHLN-YKUPZARVSA-N
• XLogP: 2.17
• TPSA: 192.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	812.97
LogP ≤ 5	2.17
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 (5R,7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-1-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methyl-11,14-dioxo-12-phenyl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?

The IUPAC name of (5R,7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-1-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methyl-11,14-dioxo-12-phenyl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide (CID 149037320) is (5R,7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-1-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methyl-11,14-dioxo-12-phenyl-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 (5R,7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-1-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methyl-11,14-dioxo-12-phenyl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?

The canonical SMILES for (5R,7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-1-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methyl-11,14-dioxo-12-phenyl-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](c1ccccc1)NC(=O)Cc1cccc(c1)OCC[C@@H](C)O2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)C1C=CC=CC1C.

What is the InChIKey of (5R,7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-1-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methyl-11,14-dioxo-12-phenyl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?

The InChIKey is QGWKJGCNRQSHLN-YKUPZARVSA-N. The full InChI is InChI=1S/C44H56N6O9/c1-6-13-34(40(53)42(55)45-25-37(52)48-39(43(56)49(4)5)33-19-11-10-14-27(33)2)46-41(54)35-24-32-26-50(35)44(57)38(30-16-8-7-9-17-30)47-36(51)23-29-15-12-18-31(22-29)58-21-20-28(3)59-32/h7-12,14-19,22,27-28,32-35,38-39H,6,13,20-21,23-26H2,1-5H3,(H,45,55)(H,46,54)(H,47,51)(H,48,52)/t27?,28-,32-,33?,34?,35+,38+,39+/m1/s1.

What are the key properties of (5R,7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-1-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methyl-11,14-dioxo-12-phenyl-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide?

(5R,7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-1-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methyl-11,14-dioxo-12-phenyl-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 812.97 g/mol, XLogP of 2.17, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7R,9S,12S)-N-[1-[[2-[[(1S)-2-(dimethylamino)-1-(6-methylcyclohexa-2,4-dien-1-yl)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5-methyl-11,14-dioxo-12-phenyl-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 149037320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).