tert-butyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate

C32H41FN4O4 — CID 44566022

IUPACtert-butyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate
SMILESCC(C)(C)OC(=O)CC(CN1CCc2cc(F)ccc21)NC(=O)C(CC1CCCCC1)Nc1nc2ccccc2o1
InChIInChI=1S/C32H41FN4O4/c1-32(2,3)41-29(38)19-24(20-37-16-15-22-18-23(33)13-14-27(22)37)34-30(39)26(17-21-9-5-4-6-10-21)36-31-35-25-11-7-8-12-28(25)40-31/h7-8,11-14,18,21,24,26H,4-6,9-10,15-17,19-20H2,1-3H3,(H,34,39)(H,35,36)
InChIKeyRFTWUDRKAGUCMY-UHFFFAOYSA-N
MW564.70 g/mol
LogP6.00
Rot. Bonds10

About tert-butyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate

tert-butyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate (PubChem CID 44566022) has the molecular formula C32H41FN4O4 and a molecular weight of 564.70 g/mol. Its IUPAC name is tert-butyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate
PubChem CID44566022
Molecular FormulaC32H41FN4O4
Molecular Weight564.70 g/mol
Exact Mass564.31
IUPAC Nametert-butyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate
SMILESCC(C)(C)OC(=O)CC(CN1CCc2cc(F)ccc21)NC(=O)C(CC1CCCCC1)Nc1nc2ccccc2o1
InChIInChI=1S/C32H41FN4O4/c1-32(2,3)41-29(38)19-24(20-37-16-15-22-18-23(33)13-14-27(22)37)34-30(39)26(17-21-9-5-4-6-10-21)36-31-35-25-11-7-8-12-28(25)40-31/h7-8,11-14,18,21,24,26H,4-6,9-10,15-17,19-20H2,1-3H3,(H,34,39)(H,35,36)
InChIKeyRFTWUDRKAGUCMY-UHFFFAOYSA-N
XLogP6.00
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.70
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate?
The IUPAC name of tert-butyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate (CID 44566022) is tert-butyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate.
What is the SMILES notation for tert-butyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate?
The canonical SMILES for tert-butyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate is CC(C)(C)OC(=O)CC(CN1CCc2cc(F)ccc21)NC(=O)C(CC1CCCCC1)Nc1nc2ccccc2o1.
What is the InChIKey of tert-butyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate?
The InChIKey is RFTWUDRKAGUCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN4O4/c1-32(2,3)41-29(38)19-24(20-37-16-15-22-18-23(33)13-14-27(22)37)34-30(39)26(17-21-9-5-4-6-10-21)36-31-35-25-11-7-8-12-28(25)40-31/h7-8,11-14,18,21,24,26H,4-6,9-10,15-17,19-20H2,1-3H3,(H,34,39)(H,35,36).
What are the key properties of tert-butyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate?
tert-butyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate has a molecular weight of 564.70 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate is sourced from PubChem (CID 44566022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).