methyl N-[(2S,8S)-20-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-17-oxa-6,21,22-triazatricyclo[17.2.1.02,6]docosa-1(21),19-dien-8-yl]carbamate

C45H59N7O5 — CID 58371745

IUPACmethyl N-[(2S,8S)-20-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-17-oxa-6,21,22-triazatricyclo[17.2.1.02,6]docosa-1(21),19-dien-8-yl]carbamate
SMILESCOC(=O)N[C@H]1CCCCCCCCOCc2[nH]c(nc2-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)[nH]4)cc3)cc2)[C@@H]2CCCN2C1=O
InChIInChI=1S/C45H59N7O5/c1-29(2)30(3)43(53)51-24-11-14-38(51)41-46-27-36(47-41)33-20-16-31(17-21-33)32-18-22-34(23-19-32)40-37-28-57-26-10-8-6-5-7-9-13-35(49-45(55)56-4)44(54)52-25-12-15-39(52)42(48-37)50-40/h16-23,27,29-30,35,38-39H,5-15,24-26,28H2,1-4H3,(H,46,47)(H,48,50)(H,49,55)/t30-,35-,38-,39-/m0/s1
InChIKeyFYDHNEVJUKMBGD-VKDGVFGSSA-N
MW778.01 g/mol
LogP8.74
Rot. Bonds7

About methyl N-[(2S,8S)-20-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-17-oxa-6,21,22-triazatricyclo[17.2.1.02,6]docosa-1(21),19-dien-8-yl]carbamate

methyl N-[(2S,8S)-20-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-17-oxa-6,21,22-triazatricyclo[17.2.1.02,6]docosa-1(21),19-dien-8-yl]carbamate (PubChem CID 58371745) has the molecular formula C45H59N7O5 and a molecular weight of 778.01 g/mol. Its IUPAC name is methyl N-[(2S,8S)-20-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-17-oxa-6,21,22-triazatricyclo[17.2.1.02,6]docosa-1(21),19-dien-8-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,8S)-20-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-17-oxa-6,21,22-triazatricyclo[17.2.1.02,6]docosa-1(21),19-dien-8-yl]carbamate
PubChem CID58371745
Molecular FormulaC45H59N7O5
Molecular Weight778.01 g/mol
Exact Mass777.46
IUPAC Namemethyl N-[(2S,8S)-20-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-17-oxa-6,21,22-triazatricyclo[17.2.1.02,6]docosa-1(21),19-dien-8-yl]carbamate
SMILESCOC(=O)N[C@H]1CCCCCCCCOCc2[nH]c(nc2-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)[nH]4)cc3)cc2)[C@@H]2CCCN2C1=O
InChIInChI=1S/C45H59N7O5/c1-29(2)30(3)43(53)51-24-11-14-38(51)41-46-27-36(47-41)33-20-16-31(17-21-33)32-18-22-34(23-19-32)40-37-28-57-26-10-8-6-5-7-9-13-35(49-45(55)56-4)44(54)52-25-12-15-39(52)42(48-37)50-40/h16-23,27,29-30,35,38-39H,5-15,24-26,28H2,1-4H3,(H,46,47)(H,48,50)(H,49,55)/t30-,35-,38-,39-/m0/s1
InChIKeyFYDHNEVJUKMBGD-VKDGVFGSSA-N
XLogP8.74
TPSA145.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.01
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S,8S)-20-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-17-oxa-6,21,22-triazatricyclo[17.2.1.02,6]docosa-1(21),19-dien-8-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S,8S)-16-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate
CID 53346015
methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate
CID 53344925
methyl N-[(4S,10S)-19-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3,9-dioxo-15-oxa-2,8-diazatricyclo[15.4.0.04,8]henicosa-1(17),18,20-trien-10-yl]carbamate
CID 58462561
methyl N-[(2S,8S)-16-[4-[4-[(2S,8S)-8-methyl-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-16-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate;sulfane
CID 160524430
methyl N-[(2S)-1-[14-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),12-dien-10-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
CID 158303958
methyl N-[(2S,8S,12Z)-18-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),12,17-trien-8-yl]carbamate
CID 71522675
methyl N-[(4S,7R)-4-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate
CID 56836559
methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[(2S,8S)-8-benzyl-7-oxospiro[15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),17-diene-4,1'-cyclopropane]-18-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71523188
methyl N-[(5E,8S)-14-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-10-methyl-9-oxo-3-oxa-10,13,15-triazabicyclo[10.2.1]pentadeca-1(14),5,12-trien-8-yl]carbamate
CID 90291892
methyl N-[(4S,7S)-4-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate
CID 56836073
methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[4-[(2S,5S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6,10-dioxa-3,14,15-triazatricyclo[10.2.1.12,5]hexadeca-1(14),12-dien-13-yl]phenyl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71555574
methyl N-[1-[(2S)-2-[5-[4-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 163436385

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,8S)-20-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-17-oxa-6,21,22-triazatricyclo[17.2.1.02,6]docosa-1(21),19-dien-8-yl]carbamate?
The IUPAC name of methyl N-[(2S,8S)-20-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-17-oxa-6,21,22-triazatricyclo[17.2.1.02,6]docosa-1(21),19-dien-8-yl]carbamate (CID 58371745) is methyl N-[(2S,8S)-20-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-17-oxa-6,21,22-triazatricyclo[17.2.1.02,6]docosa-1(21),19-dien-8-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,8S)-20-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-17-oxa-6,21,22-triazatricyclo[17.2.1.02,6]docosa-1(21),19-dien-8-yl]carbamate?
The canonical SMILES for methyl N-[(2S,8S)-20-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-17-oxa-6,21,22-triazatricyclo[17.2.1.02,6]docosa-1(21),19-dien-8-yl]carbamate is COC(=O)N[C@H]1CCCCCCCCOCc2[nH]c(nc2-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)[nH]4)cc3)cc2)[C@@H]2CCCN2C1=O.
What is the InChIKey of methyl N-[(2S,8S)-20-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-17-oxa-6,21,22-triazatricyclo[17.2.1.02,6]docosa-1(21),19-dien-8-yl]carbamate?
The InChIKey is FYDHNEVJUKMBGD-VKDGVFGSSA-N. The full InChI is InChI=1S/C45H59N7O5/c1-29(2)30(3)43(53)51-24-11-14-38(51)41-46-27-36(47-41)33-20-16-31(17-21-33)32-18-22-34(23-19-32)40-37-28-57-26-10-8-6-5-7-9-13-35(49-45(55)56-4)44(54)52-25-12-15-39(52)42(48-37)50-40/h16-23,27,29-30,35,38-39H,5-15,24-26,28H2,1-4H3,(H,46,47)(H,48,50)(H,49,55)/t30-,35-,38-,39-/m0/s1.
What are the key properties of methyl N-[(2S,8S)-20-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-17-oxa-6,21,22-triazatricyclo[17.2.1.02,6]docosa-1(21),19-dien-8-yl]carbamate?
methyl N-[(2S,8S)-20-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-17-oxa-6,21,22-triazatricyclo[17.2.1.02,6]docosa-1(21),19-dien-8-yl]carbamate has a molecular weight of 778.01 g/mol, XLogP of 8.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,8S)-20-[4-[4-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-17-oxa-6,21,22-triazatricyclo[17.2.1.02,6]docosa-1(21),19-dien-8-yl]carbamate is sourced from PubChem (CID 58371745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).