methyl N-[(1R)-2-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-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-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C44H46N8O7 — CID 134594178

About methyl N-[(1R)-2-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-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-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-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-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 134594178) has the molecular formula C44H46N8O7 and a molecular weight of 798.90 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-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-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-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-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 134594178
• Molecular Formula: C44H46N8O7
• Molecular Weight: 798.90 g/mol
• Exact Mass: 798.35
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-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-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CC[C@H](C)N(Cc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)nc54)cc2-3)[nH]1)C(=O)CNC(=O)OC
• InChI: InChI=1S/C44H46N8O7/c1-5-25(2)52(38(53)22-46-43(55)57-3)23-37-45-21-34(47-37)28-13-15-30-29(18-28)24-59-36-20-31-27(19-32(30)36)14-16-33-40(31)49-41(48-33)35-12-9-17-51(35)42(54)39(50-44(56)58-4)26-10-7-6-8-11-26/h6-8,10-11,13-16,18-21,25,35,39H,5,9,12,17,22-24H2,1-4H3,(H,45,47)(H,46,55)(H,48,49)(H,50,56)/t25-,35-,39+/m0/s1
• InChIKey: FUIZBHZGQQXXKH-SKZLXPFFSA-N
• XLogP: 6.91
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.90
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-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-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-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-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 134594178) is methyl N-[(1R)-2-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-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-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-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-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-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-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC[C@H](C)N(Cc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)nc54)cc2-3)[nH]1)C(=O)CNC(=O)OC.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-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-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is FUIZBHZGQQXXKH-SKZLXPFFSA-N. The full InChI is InChI=1S/C44H46N8O7/c1-5-25(2)52(38(53)22-46-43(55)57-3)23-37-45-21-34(47-37)28-13-15-30-29(18-28)24-59-36-20-31-27(19-32(30)36)14-16-33-40(31)49-41(48-33)35-12-9-17-51(35)42(54)39(50-44(56)58-4)26-10-7-6-8-11-26/h6-8,10-11,13-16,18-21,25,35,39H,5,9,12,17,22-24H2,1-4H3,(H,45,47)(H,46,55)(H,48,49)(H,50,56)/t25-,35-,39+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-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-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-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-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 798.90 g/mol, XLogP of 6.91, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[17-[2-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-1H-imidazol-5-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-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 134594178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).