methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate

C49H54N8O7 — CID 129252884

About methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate (PubChem CID 129252884) has the molecular formula C49H54N8O7 and a molecular weight of 867.02 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate
• PubChem CID: 129252884
• Molecular Formula: C49H54N8O7
• Molecular Weight: 867.02 g/mol
• Exact Mass: 866.41
• IUPAC Name: methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate
• SMILES: COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7C[C@H]8C[C@H]8N7C[C@H](NC(=O)OC)c7ccccc7)nc65)cc3-4)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C49H54N8O7/c1-26(2)43(55-49(60)63-5)47(58)57-22-27(24-61-3)15-40(57)45-50-21-37(52-45)30-11-13-33-32(16-30)25-64-42-20-34-29(17-35(33)42)12-14-36-44(34)54-46(51-36)41-19-31-18-39(31)56(41)23-38(53-48(59)62-4)28-9-7-6-8-10-28/h6-14,16-17,20-21,26-27,31,38-41,43H,15,18-19,22-25H2,1-5H3,(H,50,52)(H,51,54)(H,53,59)(H,55,60)/t27-,31+,38-,39+,40-,41-,43-/m0/s1
• InChIKey: PBBWVGVCZXZSBP-OLVZPBOHSA-N
• XLogP: 7.81
• TPSA: 176.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.02
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate (CID 129252884) is methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate is COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7C[C@H]8C[C@H]8N7C[C@H](NC(=O)OC)c7ccccc7)nc65)cc3-4)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.

What is the InChIKey of methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate?

The InChIKey is PBBWVGVCZXZSBP-OLVZPBOHSA-N. The full InChI is InChI=1S/C49H54N8O7/c1-26(2)43(55-49(60)63-5)47(58)57-22-27(24-61-3)15-40(57)45-50-21-37(52-45)30-11-13-33-32(16-30)25-64-42-20-34-29(17-35(33)42)12-14-36-44(34)54-46(51-36)41-19-31-18-39(31)56(41)23-38(53-48(59)62-4)28-9-7-6-8-10-28/h6-14,16-17,20-21,26-27,31,38-41,43H,15,18-19,22-25H2,1-5H3,(H,50,52)(H,51,54)(H,53,59)(H,55,60)/t27-,31+,38-,39+,40-,41-,43-/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate has a molecular weight of 867.02 g/mol, XLogP of 7.81, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(1R,3S,5R)-3-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 129252884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).