(7R,12R)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide

C43H59N7O9 — CID 15966767

About (7R,12R)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide

(7R,12R)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide (PubChem CID 15966767) has the molecular formula C43H59N7O9 and a molecular weight of 817.99 g/mol. Its IUPAC name is (7R,12R)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide.

Molecular Properties

• Compound Name: (7R,12R)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide
• PubChem CID: 15966767
• Molecular Formula: C43H59N7O9
• Molecular Weight: 817.99 g/mol
• Exact Mass: 817.44
• IUPAC Name: (7R,12R)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide
• SMILES: CCC[C@H](NC(=O)C1C[C@@H]2CN1C(=O)[C@@H](C1CCCCC1)NC(=O)N(C)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C43H59N7O9/c1-5-14-33(38(52)40(54)44-25-35(51)46-36(41(55)48(2)3)29-16-8-6-9-17-29)45-39(53)34-24-32-27-50(34)42(56)37(30-18-10-7-11-19-30)47-43(57)49(4)26-28-15-12-20-31(23-28)58-21-13-22-59-32/h6,8-9,12,15-17,20,23,30,32-34,36-37H,5,7,10-11,13-14,18-19,21-22,24-27H2,1-4H3,(H,44,54)(H,45,53)(H,46,51)(H,47,57)/t32-,33+,34?,36+,37-/m1/s1
• InChIKey: PNVUAOLRXMKYFL-JNYRGUQESA-N
• XLogP: 2.46
• TPSA: 195.79 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	817.99
LogP ≤ 5	2.46
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,12R)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide?

The IUPAC name of (7R,12R)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide (CID 15966767) is (7R,12R)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide.

What is the SMILES notation for (7R,12R)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide?

The canonical SMILES for (7R,12R)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide is CCC[C@H](NC(=O)C1C[C@@H]2CN1C(=O)[C@@H](C1CCCCC1)NC(=O)N(C)Cc1cccc(c1)OCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.

What is the InChIKey of (7R,12R)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide?

The InChIKey is PNVUAOLRXMKYFL-JNYRGUQESA-N. The full InChI is InChI=1S/C43H59N7O9/c1-5-14-33(38(52)40(54)44-25-35(51)46-36(41(55)48(2)3)29-16-8-6-9-17-29)45-39(53)34-24-32-27-50(34)42(56)37(30-18-10-7-11-19-30)47-43(57)49(4)26-28-15-12-20-31(23-28)58-21-13-22-59-32/h6,8-9,12,15-17,20,23,30,32-34,36-37H,5,7,10-11,13-14,18-19,21-22,24-27H2,1-4H3,(H,44,54)(H,45,53)(H,46,51)(H,47,57)/t32-,33+,34?,36+,37-/m1/s1.

What are the key properties of (7R,12R)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide?

(7R,12R)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide has a molecular weight of 817.99 g/mol, XLogP of 2.46, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,12R)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide is sourced from PubChem (CID 15966767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).