methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxyamino)-2-[(3S)-oxan-3-yl]acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxyamino)-2-[(3S)-oxan-3-yl]acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxyamino)-2-[(3S)-oxan-3-yl]acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxyamino)-2-[(3S)-oxan-3-yl]acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90244717) has the molecular formula C47H58N8O7 and a molecular weight of 847.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxyamino)-2-[(3S)-oxan-3-yl]acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxyamino)-2-[(3S)-oxan-3-yl]acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID	90244717
Molecular Formula	C47H58N8O7
Molecular Weight	847.03 g/mol
Exact Mass	846.44
IUPAC Name	methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxyamino)-2-[(3S)-oxan-3-yl]acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES	CC[C@H]1CC[C@@H](c2nc3c(ccc4cc5c(cc43)OCc3cc(-c4cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-5)[nH]2)N1C(=O)[C@@H](NOC)[C@@H]1CCCOC1
InChI	InChI=1S/C47H58N8O7/c1-7-31-13-17-38(55(31)46(57)41(53-60-6)29-9-8-18-61-23-29)44-49-35-15-12-27-20-34-32-14-11-28(19-30(32)24-62-39(34)21-33(27)42(35)51-44)36-22-48-43(50-36)37-16-10-26(4)54(37)45(56)40(25(2)3)52-47(58)59-5/h11-12,14-15,19-22,25-26,29,31,37-38,40-41,53H,7-10,13,16-18,23-24H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)/t26-,29+,31-,37-,38-,40-,41-/m0/s1
InChIKey	ZJEIFYUELUKVHK-QTZFQAHBSA-N
XLogP	7.49
TPSA	176.03 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.03
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxyamino)-2-[(3S)-oxan-3-yl]acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxyamino)-2-[(3S)-oxan-3-yl]acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxyamino)-2-[(3S)-oxan-3-yl]acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90244717) is methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxyamino)-2-[(3S)-oxan-3-yl]acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxyamino)-2-[(3S)-oxan-3-yl]acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxyamino)-2-[(3S)-oxan-3-yl]acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@H]1CC[C@@H](c2nc3c(ccc4cc5c(cc43)OCc3cc(-c4cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc3-5)[nH]2)N1C(=O)[C@@H](NOC)[C@@H]1CCCOC1.

What is the InChIKey of methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxyamino)-2-[(3S)-oxan-3-yl]acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZJEIFYUELUKVHK-QTZFQAHBSA-N. The full InChI is InChI=1S/C47H58N8O7/c1-7-31-13-17-38(55(31)46(57)41(53-60-6)29-9-8-18-61-23-29)44-49-35-15-12-27-20-34-32-14-11-28(19-30(32)24-62-39(34)21-33(27)42(35)51-44)36-22-48-43(50-36)37-16-10-26(4)54(37)45(56)40(25(2)3)52-47(58)59-5/h11-12,14-15,19-22,25-26,29,31,37-38,40-41,53H,7-10,13,16-18,23-24H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)/t26-,29+,31-,37-,38-,40-,41-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxyamino)-2-[(3S)-oxan-3-yl]acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,5S)-2-[5-[6-[(2S,5S)-5-ethyl-1-[(2S)-2-(methoxyamino)-2-[(3S)-oxan-3-yl]acetyl]pyrrolidin-2-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-17-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90244717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).