tert-butyl N-[(2R)-1-[(2S)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-1-yl]-1,5-dioxo-5-pyrrolidin-1-ylpentan-2-yl]carbamate

C35H44F3N7O6 — CID 150321858

IUPACtert-butyl N-[(2R)-1-[(2S)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-1-yl]-1,5-dioxo-5-pyrrolidin-1-ylpentan-2-yl]carbamate
SMILESCn1nnc2cc(CNC(=O)[C@@H]3CC(Cc4ccc(OC(F)(F)F)cc4)CN3C(=O)[C@@H](CCC(=O)N3CCCC3)NC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C35H44F3N7O6/c1-34(2,3)51-33(49)40-26(12-14-30(46)44-15-5-6-16-44)32(48)45-21-24(17-22-7-10-25(11-8-22)50-35(36,37)38)19-29(45)31(47)39-20-23-9-13-28-27(18-23)41-42-43(28)4/h7-11,13,18,24,26,29H,5-6,12,14-17,19-21H2,1-4H3,(H,39,47)(H,40,49)/t24?,26-,29+/m1/s1
InChIKeyGNURURIQCWBIDY-KZLMYLIQSA-N
MW715.77 g/mol
LogP4.24
Rot. Bonds11

About tert-butyl N-[(2R)-1-[(2S)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-1-yl]-1,5-dioxo-5-pyrrolidin-1-ylpentan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-1-yl]-1,5-dioxo-5-pyrrolidin-1-ylpentan-2-yl]carbamate (PubChem CID 150321858) has the molecular formula C35H44F3N7O6 and a molecular weight of 715.77 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-1-yl]-1,5-dioxo-5-pyrrolidin-1-ylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2S)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-1-yl]-1,5-dioxo-5-pyrrolidin-1-ylpentan-2-yl]carbamate
PubChem CID150321858
Molecular FormulaC35H44F3N7O6
Molecular Weight715.77 g/mol
Exact Mass715.33
IUPAC Nametert-butyl N-[(2R)-1-[(2S)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-1-yl]-1,5-dioxo-5-pyrrolidin-1-ylpentan-2-yl]carbamate
SMILESCn1nnc2cc(CNC(=O)[C@@H]3CC(Cc4ccc(OC(F)(F)F)cc4)CN3C(=O)[C@@H](CCC(=O)N3CCCC3)NC(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C35H44F3N7O6/c1-34(2,3)51-33(49)40-26(12-14-30(46)44-15-5-6-16-44)32(48)45-21-24(17-22-7-10-25(11-8-22)50-35(36,37)38)19-29(45)31(47)39-20-23-9-13-28-27(18-23)41-42-43(28)4/h7-11,13,18,24,26,29H,5-6,12,14-17,19-21H2,1-4H3,(H,39,47)(H,40,49)/t24?,26-,29+/m1/s1
InChIKeyGNURURIQCWBIDY-KZLMYLIQSA-N
XLogP4.24
TPSA147.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.77
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2R)-1-[(2S)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-1-yl]-1,5-dioxo-5-pyrrolidin-1-ylpentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-1-yl]-1,5-dioxo-5-pyrrolidin-1-ylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-1-yl]-1,5-dioxo-5-pyrrolidin-1-ylpentan-2-yl]carbamate (CID 150321858) is tert-butyl N-[(2R)-1-[(2S)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-1-yl]-1,5-dioxo-5-pyrrolidin-1-ylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-1-yl]-1,5-dioxo-5-pyrrolidin-1-ylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2S)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-1-yl]-1,5-dioxo-5-pyrrolidin-1-ylpentan-2-yl]carbamate is Cn1nnc2cc(CNC(=O)[C@@H]3CC(Cc4ccc(OC(F)(F)F)cc4)CN3C(=O)[C@@H](CCC(=O)N3CCCC3)NC(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2S)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-1-yl]-1,5-dioxo-5-pyrrolidin-1-ylpentan-2-yl]carbamate?
The InChIKey is GNURURIQCWBIDY-KZLMYLIQSA-N. The full InChI is InChI=1S/C35H44F3N7O6/c1-34(2,3)51-33(49)40-26(12-14-30(46)44-15-5-6-16-44)32(48)45-21-24(17-22-7-10-25(11-8-22)50-35(36,37)38)19-29(45)31(47)39-20-23-9-13-28-27(18-23)41-42-43(28)4/h7-11,13,18,24,26,29H,5-6,12,14-17,19-21H2,1-4H3,(H,39,47)(H,40,49)/t24?,26-,29+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2S)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-1-yl]-1,5-dioxo-5-pyrrolidin-1-ylpentan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2S)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-1-yl]-1,5-dioxo-5-pyrrolidin-1-ylpentan-2-yl]carbamate has a molecular weight of 715.77 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2S)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-1-yl]-1,5-dioxo-5-pyrrolidin-1-ylpentan-2-yl]carbamate is sourced from PubChem (CID 150321858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).