methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-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),5,11,14(19),15,17-octaen-6-yl]-3-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H52N8O6 — CID 134270065

About methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-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),5,11,14(19),15,17-octaen-6-yl]-3-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-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),5,11,14(19),15,17-octaen-6-yl]-3-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134270065) has the molecular formula C50H52N8O6 and a molecular weight of 861.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-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),5,11,14(19),15,17-octaen-6-yl]-3-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-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),5,11,14(19),15,17-octaen-6-yl]-3-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134270065
• Molecular Formula: C50H52N8O6
• Molecular Weight: 861.02 g/mol
• Exact Mass: 860.40
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-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),5,11,14(19),15,17-octaen-6-yl]-3-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C1CCN(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@H]1c1nc2c([nH]1)CCc1cc3c(cc1-2)OCc1cc(-c2cnc([C@@H]4C(=C)CCN4C(=O)[C@H](NC(=O)C4CC4)c4ccccc4)[nH]2)ccc1-3
• InChI: InChI=1S/C50H52N8O6/c1-26(2)40(56-50(62)63-5)48(60)58-20-18-28(4)44(58)46-52-37-16-14-31-22-36-34-15-13-32(21-33(34)25-64-39(36)23-35(31)42(37)54-46)38-24-51-45(53-38)43-27(3)17-19-57(43)49(61)41(29-9-7-6-8-10-29)55-47(59)30-11-12-30/h6-10,13,15,21-24,26,30,40-41,43-44H,3-4,11-12,14,16-20,25H2,1-2,5H3,(H,51,53)(H,52,54)(H,55,59)(H,56,62)/t40-,41+,43-,44-/m0/s1
• InChIKey: GVCQJMNVYWXZPG-PQPBUTQJSA-N
• XLogP: 7.43
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.02
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-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),5,11,14(19),15,17-octaen-6-yl]-3-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-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),5,11,14(19),15,17-octaen-6-yl]-3-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134270065) is methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-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),5,11,14(19),15,17-octaen-6-yl]-3-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-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),5,11,14(19),15,17-octaen-6-yl]-3-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-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),5,11,14(19),15,17-octaen-6-yl]-3-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C1CCN(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@@H]1c1nc2c([nH]1)CCc1cc3c(cc1-2)OCc1cc(-c2cnc([C@@H]4C(=C)CCN4C(=O)[C@H](NC(=O)C4CC4)c4ccccc4)[nH]2)ccc1-3.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-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),5,11,14(19),15,17-octaen-6-yl]-3-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GVCQJMNVYWXZPG-PQPBUTQJSA-N. The full InChI is InChI=1S/C50H52N8O6/c1-26(2)40(56-50(62)63-5)48(60)58-20-18-28(4)44(58)46-52-37-16-14-31-22-36-34-15-13-32(21-33(34)25-64-39(36)23-35(31)42(37)54-46)38-24-51-45(53-38)43-27(3)17-19-57(43)49(61)41(29-9-7-6-8-10-29)55-47(59)30-11-12-30/h6-10,13,15,21-24,26,30,40-41,43-44H,3-4,11-12,14,16-20,25H2,1-2,5H3,(H,51,53)(H,52,54)(H,55,59)(H,56,62)/t40-,41+,43-,44-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-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),5,11,14(19),15,17-octaen-6-yl]-3-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-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),5,11,14(19),15,17-octaen-6-yl]-3-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 861.02 g/mol, XLogP of 7.43, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[17-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-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),5,11,14(19),15,17-octaen-6-yl]-3-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134270065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).