(5S,8S,10R)-5-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(5S,8S,10R)-5-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylic acid

C117H164N14O29 — CID 157160344

About (5S,8S,10R)-5-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(5S,8S,10R)-5-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylic acid

(5S,8S,10R)-5-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(5S,8S,10R)-5-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylic acid (PubChem CID 157160344) has the molecular formula C117H164N14O29 and a molecular weight of 2230.67 g/mol. Its IUPAC name is (5S,8S,10R)-5-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(5S,8S,10R)-5-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (5S,8S,10R)-5-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(5S,8S,10R)-5-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylic acid
• PubChem CID: 157160344
• Molecular Formula: C117H164N14O29
• Molecular Weight: 2230.67 g/mol
• Exact Mass: 2229.18
• IUPAC Name: (5S,8S,10R)-5-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(5S,8S,10R)-5-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@H](OCCCCOCc2ccccc2)C[C@H]1C(=O)O.CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/2C43H58N6O9.C21H31NO6.C10H17NO5/c2*1-4-14-33(39(52)41(54)44-26-36(51)47-37(42(55)48(2)3)29-16-7-5-8-17-29)45-40(53)34-25-32-27-49(34)43(56)38(30-18-9-6-10-19-30)46-35(50)24-28-15-13-20-31(23-28)57-21-11-12-22-58-32;1-21(2,3)28-20(25)22-14-17(13-18(22)19(23)24)27-12-8-7-11-26-15-16-9-5-4-6-10-16;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h2*5,7-8,13,15-17,20,23,30,32-34,37-38H,4,6,9-12,14,18-19,21-22,24-27H2,1-3H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51);4-6,9-10,17-18H,7-8,11-15H2,1-3H3,(H,23,24);6-7,12H,4-5H2,1-3H3,(H,13,14)/t32-,33+,34+,37+,38+;32-,33-,34+,37+,38+;17-,18+;6-,7+/m1111/s1
• InChIKey: AMHLJTQHYBBGBL-FYSMKYJESA-N
• XLogP: 8.64
• TPSA: 557.47 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 34
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2230.67
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,8S,10R)-5-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(5S,8S,10R)-5-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylic acid?

The IUPAC name of (5S,8S,10R)-5-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(5S,8S,10R)-5-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylic acid (CID 157160344) is (5S,8S,10R)-5-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(5S,8S,10R)-5-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (5S,8S,10R)-5-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(5S,8S,10R)-5-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (5S,8S,10R)-5-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(5S,8S,10R)-5-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1C[C@H](OCCCCOCc2ccccc2)C[C@H]1C(=O)O.CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.

What is the InChIKey of (5S,8S,10R)-5-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(5S,8S,10R)-5-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylic acid?

The InChIKey is AMHLJTQHYBBGBL-FYSMKYJESA-N. The full InChI is InChI=1S/2C43H58N6O9.C21H31NO6.C10H17NO5/c2*1-4-14-33(39(52)41(54)44-26-36(51)47-37(42(55)48(2)3)29-16-7-5-8-17-29)45-40(53)34-25-32-27-49(34)43(56)38(30-18-9-6-10-19-30)46-35(50)24-28-15-13-20-31(23-28)57-21-11-12-22-58-32;1-21(2,3)28-20(25)22-14-17(13-18(22)19(23)24)27-12-8-7-11-26-15-16-9-5-4-6-10-16;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h2*5,7-8,13,15-17,20,23,30,32-34,37-38H,4,6,9-12,14,18-19,21-22,24-27H2,1-3H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51);4-6,9-10,17-18H,7-8,11-15H2,1-3H3,(H,23,24);6-7,12H,4-5H2,1-3H3,(H,13,14)/t32-,33+,34+,37+,38+;32-,33-,34+,37+,38+;17-,18+;6-,7+/m1111/s1.

What are the key properties of (5S,8S,10R)-5-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(5S,8S,10R)-5-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylic acid?

(5S,8S,10R)-5-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(5S,8S,10R)-5-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 2230.67 g/mol, XLogP of 8.64, 34 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S,10R)-5-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(5S,8S,10R)-5-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carboxamide;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenylmethoxybutoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 157160344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).