methyl N-[(2S)-1-[(4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H56F2N8O8 — CID 137427870

About methyl N-[(2S)-1-[(4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 137427870) has the molecular formula C46H56F2N8O8 and a molecular weight of 887.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 137427870
• Molecular Formula: C46H56F2N8O8
• Molecular Weight: 887.00 g/mol
• Exact Mass: 886.42
• IUPAC Name: methyl N-[(2S)-1-[(4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C(C)C)C(O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C6C[C@H](COC(F)F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)cc2-3)[nH]1
• InChI: InChI=1S/C46H56F2N8O8/c1-22(2)37(53-45(59)61-6)42(57)55-19-25(20-64-44(47)48)14-35(55)41-50-32-12-10-26-16-31-29-11-9-27(15-28(29)21-63-36(31)17-30(26)39(32)52-41)33-18-49-40(51-33)34-13-8-24(5)56(34)43(58)38(23(3)4)54-46(60)62-7/h9-12,15-18,22-25,34-35,37-38,43-44,58H,8,13-14,19-21H2,1-7H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t24-,25-,34-,35?,37-,38-,43?/m0/s1
• InChIKey: YBIFIPYZMJBZCA-LFEZVAIDSA-N
• XLogP: 7.40
• TPSA: 196.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.00
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 137427870) is methyl N-[(2S)-1-[(4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](C(C)C)C(O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C6C[C@H](COC(F)F)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)cc2-3)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YBIFIPYZMJBZCA-LFEZVAIDSA-N. The full InChI is InChI=1S/C46H56F2N8O8/c1-22(2)37(53-45(59)61-6)42(57)55-19-25(20-64-44(47)48)14-35(55)41-50-32-12-10-26-16-31-29-11-9-27(15-28(29)21-63-36(31)17-30(26)39(32)52-41)33-18-49-40(51-33)34-13-8-24(5)56(34)43(58)38(23(3)4)54-46(60)62-7/h9-12,15-18,22-25,34-35,37-38,43-44,58H,8,13-14,19-21H2,1-7H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t24-,25-,34-,35?,37-,38-,43?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 887.00 g/mol, XLogP of 7.40, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 137427870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).