methyl N-[1-[(2S)-2-[5-[13-[2-[(2S)-1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),6,8(16),11(15),12-pentaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H52N8O6 — CID 139302334

About methyl N-[1-[(2S)-2-[5-[13-[2-[(2S)-1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),6,8(16),11(15),12-pentaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[13-[2-[(2S)-1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),6,8(16),11(15),12-pentaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 139302334) has the molecular formula C45H52N8O6 and a molecular weight of 800.96 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[13-[2-[(2S)-1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),6,8(16),11(15),12-pentaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[13-[2-[(2S)-1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),6,8(16),11(15),12-pentaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 139302334
• Molecular Formula: C45H52N8O6
• Molecular Weight: 800.96 g/mol
• Exact Mass: 800.40
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[13-[2-[(2S)-1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),6,8(16),11(15),12-pentaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(C2=CC3=C4c5c(cc(-c6cnc([C@@H]7CCCN7C(=O)C(c7ccccc7)N(C)C)[nH]6)cc5OCC4C2)CO3)[nH]1)C(C)C
• InChI: InChI=1S/C45H52N8O6/c1-25(2)39(50-45(56)57-5)43(54)52-15-9-13-33(52)41-46-21-31(48-41)27-17-29-23-59-36-20-28(18-30-24-58-35(19-27)37(29)38(30)36)32-22-47-42(49-32)34-14-10-16-53(34)44(55)40(51(3)4)26-11-7-6-8-12-26/h6-8,11-12,18-22,25,29,33-34,39-40H,9-10,13-17,23-24H2,1-5H3,(H,46,48)(H,47,49)(H,50,56)/t29?,33-,34-,39?,40?/m0/s1
• InChIKey: PIKZWUHVTFGZEX-YKVTTWBJSA-N
• XLogP: 6.55
• TPSA: 158.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.96
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[13-[2-[(2S)-1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),6,8(16),11(15),12-pentaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[13-[2-[(2S)-1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),6,8(16),11(15),12-pentaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 139302334) is methyl N-[1-[(2S)-2-[5-[13-[2-[(2S)-1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),6,8(16),11(15),12-pentaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[13-[2-[(2S)-1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),6,8(16),11(15),12-pentaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[13-[2-[(2S)-1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),6,8(16),11(15),12-pentaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(C2=CC3=C4c5c(cc(-c6cnc([C@@H]7CCCN7C(=O)C(c7ccccc7)N(C)C)[nH]6)cc5OCC4C2)CO3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[13-[2-[(2S)-1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),6,8(16),11(15),12-pentaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PIKZWUHVTFGZEX-YKVTTWBJSA-N. The full InChI is InChI=1S/C45H52N8O6/c1-25(2)39(50-45(56)57-5)43(54)52-15-9-13-33(52)41-46-21-31(48-41)27-17-29-23-59-36-20-28(18-30-24-58-35(19-27)37(29)38(30)36)32-22-47-42(49-32)34-14-10-16-53(34)44(55)40(51(3)4)26-11-7-6-8-12-26/h6-8,11-12,18-22,25,29,33-34,39-40H,9-10,13-17,23-24H2,1-5H3,(H,46,48)(H,47,49)(H,50,56)/t29?,33-,34-,39?,40?/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[13-[2-[(2S)-1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),6,8(16),11(15),12-pentaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[13-[2-[(2S)-1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),6,8(16),11(15),12-pentaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 800.96 g/mol, XLogP of 6.55, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[13-[2-[(2S)-1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),6,8(16),11(15),12-pentaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139302334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).