methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[butan-2-yl-[(2R)-2-[(methoxycarbonylamino)methyl]butanoyl]amino]ethyl]-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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C48H64N8O8 — CID 134269970

About methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[butan-2-yl-[(2R)-2-[(methoxycarbonylamino)methyl]butanoyl]amino]ethyl]-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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[butan-2-yl-[(2R)-2-[(methoxycarbonylamino)methyl]butanoyl]amino]ethyl]-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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134269970) has the molecular formula C48H64N8O8 and a molecular weight of 881.09 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[butan-2-yl-[(2R)-2-[(methoxycarbonylamino)methyl]butanoyl]amino]ethyl]-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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[butan-2-yl-[(2R)-2-[(methoxycarbonylamino)methyl]butanoyl]amino]ethyl]-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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134269970
• Molecular Formula: C48H64N8O8
• Molecular Weight: 881.09 g/mol
• Exact Mass: 880.48
• IUPAC Name: methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[butan-2-yl-[(2R)-2-[(methoxycarbonylamino)methyl]butanoyl]amino]ethyl]-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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(C)N(C(=O)[C@H](CC)CNC(=O)OC)[C@@H](C)c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc([C@H](C)N(C[C@H](C)COC)C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-4)[nH]1
• InChI: InChI=1S/C48H64N8O8/c1-12-28(6)56(45(57)31(13-2)21-50-47(59)62-10)30(8)44-51-38-17-15-32-19-37-35-16-14-33(18-34(35)25-64-40(37)20-36(32)42(38)53-44)39-22-49-43(52-39)29(7)55(23-27(5)24-61-9)46(58)41(26(3)4)54-48(60)63-11/h14-20,22,26-31,41H,12-13,21,23-25H2,1-11H3,(H,49,52)(H,50,59)(H,51,53)(H,54,60)/t27-,28?,29-,30-,31+,41-/m0/s1
• InChIKey: DMAVOZQXYMPVFO-FQOZKGNSSA-N
• XLogP: 8.29
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.09
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[butan-2-yl-[(2R)-2-[(methoxycarbonylamino)methyl]butanoyl]amino]ethyl]-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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[butan-2-yl-[(2R)-2-[(methoxycarbonylamino)methyl]butanoyl]amino]ethyl]-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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134269970) is methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[butan-2-yl-[(2R)-2-[(methoxycarbonylamino)methyl]butanoyl]amino]ethyl]-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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[butan-2-yl-[(2R)-2-[(methoxycarbonylamino)methyl]butanoyl]amino]ethyl]-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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[butan-2-yl-[(2R)-2-[(methoxycarbonylamino)methyl]butanoyl]amino]ethyl]-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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCC(C)N(C(=O)[C@H](CC)CNC(=O)OC)[C@@H](C)c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc([C@H](C)N(C[C@H](C)COC)C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-4)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[butan-2-yl-[(2R)-2-[(methoxycarbonylamino)methyl]butanoyl]amino]ethyl]-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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DMAVOZQXYMPVFO-FQOZKGNSSA-N. The full InChI is InChI=1S/C48H64N8O8/c1-12-28(6)56(45(57)31(13-2)21-50-47(59)62-10)30(8)44-51-38-17-15-32-19-37-35-16-14-33(18-34(35)25-64-40(37)20-36(32)42(38)53-44)39-22-49-43(52-39)29(7)55(23-27(5)24-61-9)46(58)41(26(3)4)54-48(60)63-11/h14-20,22,26-31,41H,12-13,21,23-25H2,1-11H3,(H,49,52)(H,50,59)(H,51,53)(H,54,60)/t27-,28?,29-,30-,31+,41-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[butan-2-yl-[(2R)-2-[(methoxycarbonylamino)methyl]butanoyl]amino]ethyl]-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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[butan-2-yl-[(2R)-2-[(methoxycarbonylamino)methyl]butanoyl]amino]ethyl]-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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 881.09 g/mol, XLogP of 8.29, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(1S)-1-[5-[6-[(1S)-1-[butan-2-yl-[(2R)-2-[(methoxycarbonylamino)methyl]butanoyl]amino]ethyl]-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]ethyl]-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134269970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).