methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 159457633) has the molecular formula C47H57N7O8 and a molecular weight of 848.01 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
PubChem CID	159457633
Molecular Formula	C47H57N7O8
Molecular Weight	848.01 g/mol
Exact Mass	847.43
IUPAC Name	methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILES	CC[C@H]1CC[C@@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(-c3cnc([C@@H]4CC[C@H](C)N4C(=O)C(NC(=O)OC)C(C)C)[nH]3)ccc2-5)N1C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC
InChI	InChI=1S/C47H57N7O8/c1-9-30-13-17-38(54(30)45(56)42(26(5)59-6)52-47(58)61-8)36-20-33-32-21-40-34(19-27(32)12-15-35(33)49-36)31-14-11-28(18-29(31)23-62-40)37-22-48-43(50-37)39-16-10-25(4)53(39)44(55)41(24(2)3)51-46(57)60-7/h11-12,14-15,18-19,21-22,24-26,30,38-39,41-42H,9-10,13,16-17,20,23H2,1-8H3,(H,48,50)(H,51,57)(H,52,58)/t25-,26+,30-,38-,39-,41?,42-/m0/s1
InChIKey	HRVNPURHPLJFIH-AUFLGMTFSA-N
XLogP	7.38
TPSA	176.78 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.01
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Analyze methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 159457633) is methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is CC[C@H]1CC[C@@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(-c3cnc([C@@H]4CC[C@H](C)N4C(=O)C(NC(=O)OC)C(C)C)[nH]3)ccc2-5)N1C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is HRVNPURHPLJFIH-AUFLGMTFSA-N. The full InChI is InChI=1S/C47H57N7O8/c1-9-30-13-17-38(54(30)45(56)42(26(5)59-6)52-47(58)61-8)36-20-33-32-21-40-34(19-27(32)12-15-35(33)49-36)31-14-11-28(18-29(31)23-62-40)37-22-48-43(50-37)39-16-10-25(4)53(39)44(55)41(24(2)3)51-46(57)60-7/h11-12,14-15,18-19,21-22,24-26,30,38-39,41-42H,9-10,13,16-17,20,23H2,1-8H3,(H,48,50)(H,51,57)(H,52,58)/t25-,26+,30-,38-,39-,41?,42-/m0/s1.

What are the key properties of methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159457633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).