[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

C29H44FN4O6- — CID 143776655

IUPAC[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
SMILESCC(C)C(=[N-])NC(=O)N1CCC([C@H](C)CCOc2ccc([C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O)c(F)c2)CC1
InChIInChI=1S/C29H44FN4O6/c1-17(2)25(31)33-27(37)34-13-10-20(11-14-34)18(3)12-15-39-21-8-9-22(23(30)16-21)19(4)24(26(35)36)32-28(38)40-29(5,6)7/h8-9,16-20,24H,10-15H2,1-7H3,(H3-,31,32,33,35,36,37,38)/q-1/t18-,19+,24+/m1/s1
InChIKeyKUVGNJPSFXXCJJ-IMWIBFENSA-N
MW563.69 g/mol
LogP5.36
Rot. Bonds10

About [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

[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 (PubChem CID 143776655) has the molecular formula C29H44FN4O6- and a molecular weight of 563.69 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID143776655
Molecular FormulaC29H44FN4O6-
Molecular Weight563.69 g/mol
Exact Mass563.33
IUPAC Name[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
SMILESCC(C)C(=[N-])NC(=O)N1CCC([C@H](C)CCOc2ccc([C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O)c(F)c2)CC1
InChIInChI=1S/C29H44FN4O6/c1-17(2)25(31)33-27(37)34-13-10-20(11-14-34)18(3)12-15-39-21-8-9-22(23(30)16-21)19(4)24(26(35)36)32-28(38)40-29(5,6)7/h8-9,16-20,24H,10-15H2,1-7H3,(H3-,31,32,33,35,36,37,38)/q-1/t18-,19+,24+/m1/s1
InChIKeyKUVGNJPSFXXCJJ-IMWIBFENSA-N
XLogP5.36
TPSA139.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[1-[[4-[(2R)-4-[4-[(1S)-1-carboxyethyl]phenoxy]butan-2-yl]piperidine-1-carbonyl]amino]-2-methylpropylidene]azanide
CID 159598022
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
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
methyl (2S,3S)-3-[2-fluoro-4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]-2-(prop-1-en-2-yloxycarbonylamino)butanoate
CID 89009428
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
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
[3-fluoro-4-[(2S)-3-(3-fluoropyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 162587727
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
(2S,3S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 130332365
methyl 4-[(3R)-3-[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]butoxy]-2-methylbenzoate
CID 174629704
tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate
CID 155076375

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 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)O)c(F)c2)CC1.
What is the InChIKey of [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?
The InChIKey is KUVGNJPSFXXCJJ-IMWIBFENSA-N. The full InChI is InChI=1S/C29H44FN4O6/c1-17(2)25(31)33-27(37)34-13-10-20(11-14-34)18(3)12-15-39-21-8-9-22(23(30)16-21)19(4)24(26(35)36)32-28(38)40-29(5,6)7/h8-9,16-20,24H,10-15H2,1-7H3,(H3-,31,32,33,35,36,37,38)/q-1/t18-,19+,24+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 563.69 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 143776655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).