methyl N-[(1R)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-(2-methylpropyl)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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate

C50H60N8O8 — CID 137427857

About methyl N-[(1R)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-(2-methylpropyl)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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-(2-methylpropyl)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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 137427857) has the molecular formula C50H60N8O8 and a molecular weight of 901.08 g/mol. Its IUPAC name is methyl N-[(1R)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-(2-methylpropyl)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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-(2-methylpropyl)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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 137427857
• Molecular Formula: C50H60N8O8
• Molecular Weight: 901.08 g/mol
• Exact Mass: 900.45
• IUPAC Name: methyl N-[(1R)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-(2-methylpropyl)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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC[C@@H](C)CN(C(=O)[C@H](NC(=O)OC)c1ccccc1)[C@@H](C)c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc(CN(CC(C)C)C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-4)[nH]1
• InChI: InChI=1S/C50H60N8O8/c1-28(2)23-57(47(59)43(29(3)4)55-49(61)64-8)25-42-51-22-40(52-42)34-15-17-36-35(19-34)27-66-41-21-37-33(20-38(36)41)16-18-39-45(37)54-46(53-39)31(6)58(24-30(5)26-63-7)48(60)44(56-50(62)65-9)32-13-11-10-12-14-32/h10-22,28-31,43-44H,23-27H2,1-9H3,(H,51,52)(H,53,54)(H,55,61)(H,56,62)/t30-,31-,43-,44+/m0/s1
• InChIKey: JLEAQXPTNPJMFJ-IAXORORJSA-N
• XLogP: 8.30
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.08
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-(2-methylpropyl)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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-(2-methylpropyl)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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate (CID 137427857) is methyl N-[(1R)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-(2-methylpropyl)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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-(2-methylpropyl)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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-(2-methylpropyl)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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate is COC[C@@H](C)CN(C(=O)[C@H](NC(=O)OC)c1ccccc1)[C@@H](C)c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc(CN(CC(C)C)C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-4)[nH]1.

What is the InChIKey of methyl N-[(1R)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-(2-methylpropyl)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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is JLEAQXPTNPJMFJ-IAXORORJSA-N. The full InChI is InChI=1S/C50H60N8O8/c1-28(2)23-57(47(59)43(29(3)4)55-49(61)64-8)25-42-51-22-40(52-42)34-15-17-36-35(19-34)27-66-41-21-37-33(20-38(36)41)16-18-39-45(37)54-46(53-39)31(6)58(24-30(5)26-63-7)48(60)44(56-50(62)65-9)32-13-11-10-12-14-32/h10-22,28-31,43-44H,23-27H2,1-9H3,(H,51,52)(H,53,54)(H,55,61)(H,56,62)/t30-,31-,43-,44+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-(2-methylpropyl)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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-(2-methylpropyl)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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 901.08 g/mol, XLogP of 8.30, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[[(1S)-1-[17-[2-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-(2-methylpropyl)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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 137427857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).