methyl N-[2-hydroxy-2-[2-[5-[7-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

C46H50N8O7 — CID 123435647

About methyl N-[2-hydroxy-2-[2-[5-[7-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

methyl N-[2-hydroxy-2-[2-[5-[7-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 123435647) has the molecular formula C46H50N8O7 and a molecular weight of 826.96 g/mol. Its IUPAC name is methyl N-[2-hydroxy-2-[2-[5-[7-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-hydroxy-2-[2-[5-[7-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
• PubChem CID: 123435647
• Molecular Formula: C46H50N8O7
• Molecular Weight: 826.96 g/mol
• Exact Mass: 826.38
• IUPAC Name: methyl N-[2-hydroxy-2-[2-[5-[7-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2c(ccc3c4c(ccc32)-c2ccc(-c3cnc(C5CCCN5C(O)C(NC(=O)OC)c5ccccc5)[nH]3)cc2CO4)[nH]1)C(C)C
• InChI: InChI=1S/C46H50N8O7/c1-25(2)37(51-45(57)59-3)43(55)54-21-9-13-36(54)42-48-33-19-18-32-30(39(33)50-42)16-17-31-29-15-14-27(22-28(29)24-61-40(31)32)34-23-47-41(49-34)35-12-8-20-53(35)44(56)38(52-46(58)60-4)26-10-6-5-7-11-26/h5-7,10-11,14-19,22-23,25,35-38,44,56H,8-9,12-13,20-21,24H2,1-4H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)
• InChIKey: NWBASYUGKZOLNK-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 187.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.96
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-hydroxy-2-[2-[5-[7-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-hydroxy-2-[2-[5-[7-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (CID 123435647) is methyl N-[2-hydroxy-2-[2-[5-[7-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-hydroxy-2-[2-[5-[7-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-hydroxy-2-[2-[5-[7-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2c(ccc3c4c(ccc32)-c2ccc(-c3cnc(C5CCCN5C(O)C(NC(=O)OC)c5ccccc5)[nH]3)cc2CO4)[nH]1)C(C)C.

What is the InChIKey of methyl N-[2-hydroxy-2-[2-[5-[7-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

The InChIKey is NWBASYUGKZOLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N8O7/c1-25(2)37(51-45(57)59-3)43(55)54-21-9-13-36(54)42-48-33-19-18-32-30(39(33)50-42)16-17-31-29-15-14-27(22-28(29)24-61-40(31)32)34-23-47-41(49-34)35-12-8-20-53(35)44(56)38(52-46(58)60-4)26-10-6-5-7-11-26/h5-7,10-11,14-19,22-23,25,35-38,44,56H,8-9,12-13,20-21,24H2,1-4H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58).

What are the key properties of methyl N-[2-hydroxy-2-[2-[5-[7-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

methyl N-[2-hydroxy-2-[2-[5-[7-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 826.96 g/mol, XLogP of 7.26, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-hydroxy-2-[2-[5-[7-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-6,8-diazapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),7,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 123435647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).