butane;tert-butyl 3-[[(Z)-2-amino-3-(N-amino-2-fluoroanilino)pent-2-enoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

C34H57FN6O5 — CID 143914414

IUPACbutane;tert-butyl 3-[[(Z)-2-amino-3-(N-amino-2-fluoroanilino)pent-2-enoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
SMILESCC/C(=C(/N)C(=O)N(CC(C)C)C1CC(C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1)N(N)c1ccccc1F.CCCC
InChIInChI=1S/C30H47FN6O5.C4H10/c1-7-24(37(33)25-11-9-8-10-23(25)31)26(32)28(39)36(17-20(2)3)22-16-21(27(38)34-12-14-41-15-13-34)18-35(19-22)29(40)42-30(4,5)6;1-3-4-2/h8-11,20-22H,7,12-19,32-33H2,1-6H3;3-4H2,1-2H3/b26-24-;
InChIKeyPCJZQSFPHGKHLW-FSKGQQLBSA-N
MW648.87 g/mol
LogP4.86
Rot. Bonds9

About butane;tert-butyl 3-[[(Z)-2-amino-3-(N-amino-2-fluoroanilino)pent-2-enoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

butane;tert-butyl 3-[[(Z)-2-amino-3-(N-amino-2-fluoroanilino)pent-2-enoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (PubChem CID 143914414) has the molecular formula C34H57FN6O5 and a molecular weight of 648.87 g/mol. Its IUPAC name is butane;tert-butyl 3-[[(Z)-2-amino-3-(N-amino-2-fluoroanilino)pent-2-enoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutane;tert-butyl 3-[[(Z)-2-amino-3-(N-amino-2-fluoroanilino)pent-2-enoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
PubChem CID143914414
Molecular FormulaC34H57FN6O5
Molecular Weight648.87 g/mol
Exact Mass648.44
IUPAC Namebutane;tert-butyl 3-[[(Z)-2-amino-3-(N-amino-2-fluoroanilino)pent-2-enoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
SMILESCC/C(=C(/N)C(=O)N(CC(C)C)C1CC(C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1)N(N)c1ccccc1F.CCCC
InChIInChI=1S/C30H47FN6O5.C4H10/c1-7-24(37(33)25-11-9-8-10-23(25)31)26(32)28(39)36(17-20(2)3)22-16-21(27(38)34-12-14-41-15-13-34)18-35(19-22)29(40)42-30(4,5)6;1-3-4-2/h8-11,20-22H,7,12-19,32-33H2,1-6H3;3-4H2,1-2H3/b26-24-;
InChIKeyPCJZQSFPHGKHLW-FSKGQQLBSA-N
XLogP4.86
TPSA134.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.87
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,5R)-3-[[5-(bromomethyl)-1-(2-fluorophenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 58355381
tert-butyl 3-[[(3S)-2-methylidene-3-phenylsulfanylbutanoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 163737444
3-[2-[[(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(morpholine-4-carbonyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]benzimidazol-1-yl]propanoic acid
CID 58355100
tert-butyl (3S,5R)-3-[2-methylpropyl-[1-(2-phenylethyl)indole-2-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 59356600
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CID 58355542
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CID 70883466
tert-butyl (3S,5R)-3-[[2-[[5-fluoro-2-(4-methoxybutylamino)-3-methylcyclohexa-1,5-dien-1-yl]amino]-2-oxoacetyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 143914284
tert-butyl (3S)-3-[[5-(4-methoxybutyl)-1-phenylpyrazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 163811468
tert-butyl (3S,5R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 58355365
CID 132577907
CID 132577907
5-butyl-1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide
CID 58355580
tert-butyl (5R)-3-[[2-methoxy-5-(4-methoxybutyl)-1-phenylimidazole-4-carbonyl]-(2-methylbutyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 91146615

Frequently Asked Questions

What is the IUPAC name of butane;tert-butyl 3-[[(Z)-2-amino-3-(N-amino-2-fluoroanilino)pent-2-enoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
The IUPAC name of butane;tert-butyl 3-[[(Z)-2-amino-3-(N-amino-2-fluoroanilino)pent-2-enoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (CID 143914414) is butane;tert-butyl 3-[[(Z)-2-amino-3-(N-amino-2-fluoroanilino)pent-2-enoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for butane;tert-butyl 3-[[(Z)-2-amino-3-(N-amino-2-fluoroanilino)pent-2-enoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for butane;tert-butyl 3-[[(Z)-2-amino-3-(N-amino-2-fluoroanilino)pent-2-enoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is CC/C(=C(/N)C(=O)N(CC(C)C)C1CC(C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1)N(N)c1ccccc1F.CCCC.
What is the InChIKey of butane;tert-butyl 3-[[(Z)-2-amino-3-(N-amino-2-fluoroanilino)pent-2-enoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
The InChIKey is PCJZQSFPHGKHLW-FSKGQQLBSA-N. The full InChI is InChI=1S/C30H47FN6O5.C4H10/c1-7-24(37(33)25-11-9-8-10-23(25)31)26(32)28(39)36(17-20(2)3)22-16-21(27(38)34-12-14-41-15-13-34)18-35(19-22)29(40)42-30(4,5)6;1-3-4-2/h8-11,20-22H,7,12-19,32-33H2,1-6H3;3-4H2,1-2H3/b26-24-;.
What are the key properties of butane;tert-butyl 3-[[(Z)-2-amino-3-(N-amino-2-fluoroanilino)pent-2-enoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?
butane;tert-butyl 3-[[(Z)-2-amino-3-(N-amino-2-fluoroanilino)pent-2-enoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate has a molecular weight of 648.87 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;tert-butyl 3-[[(Z)-2-amino-3-(N-amino-2-fluoroanilino)pent-2-enoyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 143914414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).