methyl N-[(2S,3R)-1-[(2S,4S)-4-ethyl-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: methyl N-[(2S,3R)-1-[(2S,4S)-4-ethyl-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-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,4S)-4-ethyl-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S,4S)-4-ethyl-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 159822492) has the molecular formula C47H57N7O8 and a molecular weight of 848.01 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S,4S)-4-ethyl-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	methyl N-[(2S,3R)-1-[(2S,4S)-4-ethyl-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
PubChem CID	159822492
Molecular Formula	C47H57N7O8
Molecular Weight	848.01 g/mol
Exact Mass	847.43
IUPAC Name	methyl N-[(2S,3R)-1-[(2S,4S)-4-ethyl-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILES	CC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3CC[C@H](C)N3C(=O)C(NC(=O)OC)C(C)C)C6)[nH]2)N(C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C1
InChI	InChI=1S/C47H57N7O8/c1-9-27-16-39(53(22-27)44(55)42(26(5)59-6)52-47(58)61-8)43-48-21-37(50-43)29-11-13-31-30(17-29)23-62-40-20-32-28(18-34(31)40)12-14-35-33(32)19-36(49-35)38-15-10-25(4)54(38)45(56)41(24(2)3)51-46(57)60-7/h11-14,17-18,20-21,24-27,38-39,41-42H,9-10,15-16,19,22-23H2,1-8H3,(H,48,50)(H,51,57)(H,52,58)/t25-,26+,27-,38-,39-,41?,42-/m0/s1
InChIKey	YQVJUIOOZBHKRJ-DVZSTKRASA-N
XLogP	7.24
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	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Analyze methyl N-[(2S,3R)-1-[(2S,4S)-4-ethyl-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-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,4S)-4-ethyl-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2S,4S)-4-ethyl-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 159822492) is methyl N-[(2S,3R)-1-[(2S,4S)-4-ethyl-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S,4S)-4-ethyl-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S,4S)-4-ethyl-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is CC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c6c(ccc5cc3-4)N=C([C@@H]3CC[C@H](C)N3C(=O)C(NC(=O)OC)C(C)C)C6)[nH]2)N(C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C1.

What is the InChIKey of methyl N-[(2S,3R)-1-[(2S,4S)-4-ethyl-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

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

What are the key properties of methyl N-[(2S,3R)-1-[(2S,4S)-4-ethyl-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-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,4S)-4-ethyl-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159822492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).