tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoate

C31H43FN2O7 — CID 58999692

IUPACtert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoate
SMILESCCOC(OCC)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](CC1CCCC1)NC(=O)c1ccc(-c2cccc(F)c2)o1
InChIInChI=1S/C31H43FN2O7/c1-6-38-30(39-7-2)24(19-27(35)41-31(3,4)5)34-28(36)23(17-20-11-8-9-12-20)33-29(37)26-16-15-25(40-26)21-13-10-14-22(32)18-21/h10,13-16,18,20,23-24,30H,6-9,11-12,17,19H2,1-5H3,(H,33,37)(H,34,36)/t23-,24-/m0/s1
InChIKeyZWNBCRXZSCLMLT-ZEQRLZLVSA-N
MW574.69 g/mol
LogP5.38
Rot. Bonds14

About tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoate

tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoate (PubChem CID 58999692) has the molecular formula C31H43FN2O7 and a molecular weight of 574.69 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoate
PubChem CID58999692
Molecular FormulaC31H43FN2O7
Molecular Weight574.69 g/mol
Exact Mass574.31
IUPAC Nametert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoate
SMILESCCOC(OCC)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](CC1CCCC1)NC(=O)c1ccc(-c2cccc(F)c2)o1
InChIInChI=1S/C31H43FN2O7/c1-6-38-30(39-7-2)24(19-27(35)41-31(3,4)5)34-28(36)23(17-20-11-8-9-12-20)33-29(37)26-16-15-25(40-26)21-13-10-14-22(32)18-21/h10,13-16,18,20,23-24,30H,6-9,11-12,17,19H2,1-5H3,(H,33,37)(H,34,36)/t23-,24-/m0/s1
InChIKeyZWNBCRXZSCLMLT-ZEQRLZLVSA-N
XLogP5.38
TPSA116.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoate?
The IUPAC name of tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoate (CID 58999692) is tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoate?
The canonical SMILES for tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoate is CCOC(OCC)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@H](CC1CCCC1)NC(=O)c1ccc(-c2cccc(F)c2)o1.
What is the InChIKey of tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoate?
The InChIKey is ZWNBCRXZSCLMLT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H43FN2O7/c1-6-38-30(39-7-2)24(19-27(35)41-31(3,4)5)34-28(36)23(17-20-11-8-9-12-20)33-29(37)26-16-15-25(40-26)21-13-10-14-22(32)18-21/h10,13-16,18,20,23-24,30H,6-9,11-12,17,19H2,1-5H3,(H,33,37)(H,34,36)/t23-,24-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoate?
tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoate has a molecular weight of 574.69 g/mol, XLogP of 5.38, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2S)-3-cyclopentyl-2-[[5-(3-fluorophenyl)furan-2-carbonyl]amino]propanoyl]amino]-4,4-diethoxybutanoate is sourced from PubChem (CID 58999692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).