methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate

C44H48N8O7 — CID 126693623

About methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 126693623) has the molecular formula C44H48N8O7 and a molecular weight of 800.92 g/mol. Its IUPAC name is methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 126693623
• Molecular Formula: C44H48N8O7
• Molecular Weight: 800.92 g/mol
• Exact Mass: 800.36
• IUPAC Name: methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(CN(C(=O)CNC(=O)OC)[C@@H](C)CC)nc54)cc2-3)[nH]1)C(=O)C(NC(=O)OC)c1ccccc1
• InChI: InChI=1S/C44H48N8O7/c1-6-17-51(42(54)40(50-44(56)58-5)27-11-9-8-10-12-27)23-37-45-21-35(48-37)29-13-15-31-30(18-29)25-59-36-20-32-28(19-33(31)36)14-16-34-41(32)49-38(47-34)24-52(26(3)7-2)39(53)22-46-43(55)57-4/h8-16,18-21,26,40H,6-7,17,22-25H2,1-5H3,(H,45,48)(H,46,55)(H,47,49)(H,50,56)/t26-,40?/m0/s1
• InChIKey: CEXPFZANAMIXBX-SFPAEFIJSA-N
• XLogP: 6.98
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.92
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate (CID 126693623) is methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate.

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

The canonical SMILES for methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate is CCCN(Cc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(CN(C(=O)CNC(=O)OC)[C@@H](C)CC)nc54)cc2-3)[nH]1)C(=O)C(NC(=O)OC)c1ccccc1.

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

The InChIKey is CEXPFZANAMIXBX-SFPAEFIJSA-N. The full InChI is InChI=1S/C44H48N8O7/c1-6-17-51(42(54)40(50-44(56)58-5)27-11-9-8-10-12-27)23-37-45-21-35(48-37)29-13-15-31-30(18-29)25-59-36-20-32-28(19-33(31)36)14-16-34-41(32)49-38(47-34)24-52(26(3)7-2)39(53)22-46-43(55)57-4/h8-16,18-21,26,40H,6-7,17,22-25H2,1-5H3,(H,45,48)(H,46,55)(H,47,49)(H,50,56)/t26-,40?/m0/s1.

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

methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 800.92 g/mol, XLogP of 6.98, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[5-[6-[[[(2S)-butan-2-yl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-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]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 126693623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).