tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[13-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C35H40N6O5 — CID 67682680

IUPACtert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[13-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@@H](c2ncc(-c3cc4c5c(c3)OCc3cc(-c6cnc([C@@H]7CCCN7)[nH]6)cc(c3-5)OC4)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H40N6O5/c1-35(2,3)46-34(42)41-15-19(16-43-4)8-27(41)33-38-14-26(40-33)21-10-23-18-44-28-11-20(9-22-17-45-29(12-21)31(23)30(22)28)25-13-37-32(39-25)24-6-5-7-36-24/h9-14,19,24,27,36H,5-8,15-18H2,1-4H3,(H,37,39)(H,38,40)/t19-,24-,27-/m0/s1
InChIKeyKHTIMUOHRWGMLV-SZJUTTIESA-N
MW624.74 g/mol
LogP6.29
Rot. Bonds6

About tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[13-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[13-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67682680) has the molecular formula C35H40N6O5 and a molecular weight of 624.74 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[13-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[13-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID67682680
Molecular FormulaC35H40N6O5
Molecular Weight624.74 g/mol
Exact Mass624.31
IUPAC Nametert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[13-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@@H](c2ncc(-c3cc4c5c(c3)OCc3cc(-c6cnc([C@@H]7CCCN7)[nH]6)cc(c3-5)OC4)[nH]2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H40N6O5/c1-35(2,3)46-34(42)41-15-19(16-43-4)8-27(41)33-38-14-26(40-33)21-10-23-18-44-28-11-20(9-22-17-45-29(12-21)31(23)30(22)28)25-13-37-32(39-25)24-6-5-7-36-24/h9-14,19,24,27,36H,5-8,15-18H2,1-4H3,(H,37,39)(H,38,40)/t19-,24-,27-/m0/s1
InChIKeyKHTIMUOHRWGMLV-SZJUTTIESA-N
XLogP6.29
TPSA126.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[13-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4S)-2-[5-[13-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86708813
tert-butyl (2S,4S)-4-(methoxymethyl)-2-[17-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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),5,11,14(19),15,17-octaen-6-yl]pyrrolidine-1-carboxylate
CID 129252890
tert-butyl (2S,4S)-2-[5-[6-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]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]-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 67682514
tert-butyl (2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-5-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 130380795
tert-butyl (2S,4S)-2-[5-[6-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 129163961
benzyl (5S)-2-[17-[2-[(2S,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-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]-5-methylpyrrolidine-1-carboxylate
CID 139477207
tert-butyl (2S)-4-(methoxymethyl)-2-[17-[2-[(4S)-4-methyl-1-(3-methylpentanoyl)pyrrolidin-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]pyrrolidine-1-carboxylate
CID 134594082
tert-butyl (2S,4S)-2-[17-[2-[(4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 90132763
tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[13-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 166136832
tert-butyl (2S,4S)-2-[17-[2-[(2S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]pyrrolidin-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),5,11,14(19),15,17-octaen-6-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 147122363
tert-butyl (2S,4S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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]-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86688377
tert-butyl (2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-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]pyrrolidine-1-carboxylate
CID 157424858

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[13-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[13-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 67682680) is tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[13-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[13-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[13-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COC[C@H]1C[C@@H](c2ncc(-c3cc4c5c(c3)OCc3cc(-c6cnc([C@@H]7CCCN7)[nH]6)cc(c3-5)OC4)[nH]2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[13-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is KHTIMUOHRWGMLV-SZJUTTIESA-N. The full InChI is InChI=1S/C35H40N6O5/c1-35(2,3)46-34(42)41-15-19(16-43-4)8-27(41)33-38-14-26(40-33)21-10-23-18-44-28-11-20(9-22-17-45-29(12-21)31(23)30(22)28)25-13-37-32(39-25)24-6-5-7-36-24/h9-14,19,24,27,36H,5-8,15-18H2,1-4H3,(H,37,39)(H,38,40)/t19-,24-,27-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[13-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[13-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 624.74 g/mol, XLogP of 6.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(methoxymethyl)-2-[5-[13-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67682680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).