tert-butyl N-[(2S,3S)-3-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C34H51FN6O5 — CID 143776652

IUPACtert-butyl N-[(2S,3S)-3-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(N)=NC(=O)N1CCC([C@H](C)CCOc2ccc([C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N3CCC[C@H]3C#N)c(F)c2)CC1
InChIInChI=1S/C34H51FN6O5/c1-21(2)30(37)39-32(43)40-16-12-24(13-17-40)22(3)14-18-45-26-10-11-27(28(35)19-26)23(4)29(38-33(44)46-34(5,6)7)31(42)41-15-8-9-25(41)20-36/h10-11,19,21-25,29H,8-9,12-18H2,1-7H3,(H,38,44)(H2,37,39,43)/t22-,23+,25+,29+/m1/s1
InChIKeyZDIIATIEUQLXMJ-IQCCBIBNSA-N
MW642.82 g/mol
LogP5.59
Rot. Bonds10

About tert-butyl N-[(2S,3S)-3-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-3-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 143776652) has the molecular formula C34H51FN6O5 and a molecular weight of 642.82 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID143776652
Molecular FormulaC34H51FN6O5
Molecular Weight642.82 g/mol
Exact Mass642.39
IUPAC Nametert-butyl N-[(2S,3S)-3-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(N)=NC(=O)N1CCC([C@H](C)CCOc2ccc([C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N3CCC[C@H]3C#N)c(F)c2)CC1
InChIInChI=1S/C34H51FN6O5/c1-21(2)30(37)39-32(43)40-16-12-24(13-17-40)22(3)14-18-45-26-10-11-27(28(35)19-26)23(4)29(38-33(44)46-34(5,6)7)31(42)41-15-8-9-25(41)20-36/h10-11,19,21-25,29H,8-9,12-18H2,1-7H3,(H,38,44)(H2,37,39,43)/t22-,23+,25+,29+/m1/s1
InChIKeyZDIIATIEUQLXMJ-IQCCBIBNSA-N
XLogP5.59
TPSA150.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.82
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143776606
tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 143776743
tert-butyl N-[1-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-methylphenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143776576
[1-[[4-[(2R)-4-[4-[(1S,2S)-1-carboxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide
CID 143776655
4-[3-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-fluorophenoxy]propyl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
CID 143776686
4-[(2R)-4-[4-[(1S)-1-amino-2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-fluorophenoxy]butan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
CID 143776741
2-[4-[3-[1-[(Z)-(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-methylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 143776645
2-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]phenyl]acetic acid
CID 143776672
tert-butyl N-[1-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]phenyl]-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143776591
(2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
CID 87453086
[1-[[4-[(2R)-4-[4-[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-fluorophenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide
CID 143776703
acetic acid;(2S)-1-[(2S)-2-amino-2-[2-methyl-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile
CID 91316556

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 143776652) is tert-butyl N-[(2S,3S)-3-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC(C)C(N)=NC(=O)N1CCC([C@H](C)CCOc2ccc([C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N3CCC[C@H]3C#N)c(F)c2)CC1.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is ZDIIATIEUQLXMJ-IQCCBIBNSA-N. The full InChI is InChI=1S/C34H51FN6O5/c1-21(2)30(37)39-32(43)40-16-12-24(13-17-40)22(3)14-18-45-26-10-11-27(28(35)19-26)23(4)29(38-33(44)46-34(5,6)7)31(42)41-15-8-9-25(41)20-36/h10-11,19,21-25,29H,8-9,12-18H2,1-7H3,(H,38,44)(H2,37,39,43)/t22-,23+,25+,29+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 642.82 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-[4-[(3R)-3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143776652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).