tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C27H43FN4O5 — CID 77445295

IUPACtert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCOC(C)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCCC1CNCCc1ccc(F)cc1
InChIInChI=1S/C27H43FN4O5/c1-18(31(6)26(35)37-27(3,4)5)24(33)30-23(19(2)36-7)25(34)32-16-8-9-22(32)17-29-15-14-20-10-12-21(28)13-11-20/h10-13,18-19,22-23,29H,8-9,14-17H2,1-7H3,(H,30,33)
InChIKeyLMXQGAKBBAQCRR-UHFFFAOYSA-N
MW522.66 g/mol
LogP2.72
Rot. Bonds11

About tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 77445295) has the molecular formula C27H43FN4O5 and a molecular weight of 522.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID77445295
Molecular FormulaC27H43FN4O5
Molecular Weight522.66 g/mol
Exact Mass522.32
IUPAC Nametert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCOC(C)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCCC1CNCCc1ccc(F)cc1
InChIInChI=1S/C27H43FN4O5/c1-18(31(6)26(35)37-27(3,4)5)24(33)30-23(19(2)36-7)25(34)32-16-8-9-22(32)17-29-15-14-20-10-12-21(28)13-11-20/h10-13,18-19,22-23,29H,8-9,14-17H2,1-7H3,(H,30,33)
InChIKeyLMXQGAKBBAQCRR-UHFFFAOYSA-N
XLogP2.72
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.66
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

Soblidotin
CID 6918315
(2S)-N-[(3R,4S,5S)-1-[(2S,4S)-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]-4-(methylamino)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 90091188
(2S)-N-[(3R,4S,5S)-1-[(2S,4S)-4-amino-2-[(1R,2R)-3-[2-(2,6-difluorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 90091417
Tert-butyl 2-(phenethylcarbamoyl)pyrrolidine-1-carboxylate
CID 664250
(2S)-3-(2-fluorophenyl)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]propanoic acid
CID 135146126
methyl 2-[[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]-methyl-amino]acetate
CID 67445007
GF(4-fluro)PTGG
CID 46906129
tert-butyl N-[(1S)-1-benzyl-2-(3-hydroxypyrrolidin-1-yl)-2-oxo-ethyl]carbamate
CID 468576
Guineamide F
CID 10930574
Solonamide A
CID 122203641
Solonamide B
CID 122203643
Gfptgg
CID 25254902

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 77445295) is tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is COC(C)C(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCCC1CNCCc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is LMXQGAKBBAQCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43FN4O5/c1-18(31(6)26(35)37-27(3,4)5)24(33)30-23(19(2)36-7)25(34)32-16-8-9-22(32)17-29-15-14-20-10-12-21(28)13-11-20/h10-13,18-19,22-23,29H,8-9,14-17H2,1-7H3,(H,30,33).
What are the key properties of tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 522.66 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethylamino]methyl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 77445295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).