methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H52N8O7 — CID 67682534

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67682534) has the molecular formula C47H52N8O7 and a molecular weight of 840.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67682534
• Molecular Formula: C47H52N8O7
• Molecular Weight: 840.98 g/mol
• Exact Mass: 840.40
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@H](NC(=O)OC)C6C=CC=CC6)nc54)cc2-3)[nH]1)C(C)C
• InChI: InChI=1S/C47H52N8O7/c1-25(2)39(52-46(58)60-4)44(56)54-17-9-12-36(54)42-48-22-35(50-42)29-13-15-31-30(19-29)24-62-38-21-32-28(20-33(31)38)14-16-34-41(32)51-43(49-34)37-18-26(3)23-55(37)45(57)40(53-47(59)61-5)27-10-7-6-8-11-27/h6-8,10,13-16,19-22,25-27,36-37,39-40H,9,11-12,17-18,23-24H2,1-5H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t26-,27?,36-,37-,39-,40+/m0/s1
• InChIKey: JZPJUFMWKKEFQP-HYBOZEJSSA-N
• XLogP: 7.48
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.98
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67682534) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@H](NC(=O)OC)C6C=CC=CC6)nc54)cc2-3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JZPJUFMWKKEFQP-HYBOZEJSSA-N. The full InChI is InChI=1S/C47H52N8O7/c1-25(2)39(52-46(58)60-4)44(56)54-17-9-12-36(54)42-48-22-35(50-42)29-13-15-31-30(19-29)24-62-38-21-32-28(20-33(31)38)14-16-34-41(32)51-43(49-34)37-18-26(3)23-55(37)45(57)40(53-47(59)61-5)27-10-7-6-8-11-27/h6-8,10,13-16,19-22,25-27,36-37,39-40H,9,11-12,17-18,23-24H2,1-5H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t26-,27?,36-,37-,39-,40+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 840.98 g/mol, XLogP of 7.48, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-cyclohexa-2,4-dien-1-yl-2-(methoxycarbonylamino)acetyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67682534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).