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

C30H37FN4O4 — CID 44566021

IUPACethyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate
SMILESCCOC(=O)CC(CN1CCc2cc(F)ccc21)NC(=O)C(CC1CCCCC1)Nc1nc2ccccc2o1
InChIInChI=1S/C30H37FN4O4/c1-2-38-28(36)18-23(19-35-15-14-21-17-22(31)12-13-26(21)35)32-29(37)25(16-20-8-4-3-5-9-20)34-30-33-24-10-6-7-11-27(24)39-30/h6-7,10-13,17,20,23,25H,2-5,8-9,14-16,18-19H2,1H3,(H,32,37)(H,33,34)
InChIKeyLXOLFUQBSHDYJD-UHFFFAOYSA-N
MW536.65 g/mol
LogP5.22
Rot. Bonds11

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

ethyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate (PubChem CID 44566021) has the molecular formula C30H37FN4O4 and a molecular weight of 536.65 g/mol. Its IUPAC name is ethyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate
PubChem CID44566021
Molecular FormulaC30H37FN4O4
Molecular Weight536.65 g/mol
Exact Mass536.28
IUPAC Nameethyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate
SMILESCCOC(=O)CC(CN1CCc2cc(F)ccc21)NC(=O)C(CC1CCCCC1)Nc1nc2ccccc2o1
InChIInChI=1S/C30H37FN4O4/c1-2-38-28(36)18-23(19-35-15-14-21-17-22(31)12-13-26(21)35)32-29(37)25(16-20-8-4-3-5-9-20)34-30-33-24-10-6-7-11-27(24)39-30/h6-7,10-13,17,20,23,25H,2-5,8-9,14-16,18-19H2,1H3,(H,32,37)(H,33,34)
InChIKeyLXOLFUQBSHDYJD-UHFFFAOYSA-N
XLogP5.22
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate?
The IUPAC name of ethyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate (CID 44566021) is ethyl 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 ethyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate?
The canonical SMILES for ethyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate is CCOC(=O)CC(CN1CCc2cc(F)ccc21)NC(=O)C(CC1CCCCC1)Nc1nc2ccccc2o1.
What is the InChIKey of ethyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate?
The InChIKey is LXOLFUQBSHDYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O4/c1-2-38-28(36)18-23(19-35-15-14-21-17-22(31)12-13-26(21)35)32-29(37)25(16-20-8-4-3-5-9-20)34-30-33-24-10-6-7-11-27(24)39-30/h6-7,10-13,17,20,23,25H,2-5,8-9,14-16,18-19H2,1H3,(H,32,37)(H,33,34).
What are the key properties of ethyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate?
ethyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate has a molecular weight of 536.65 g/mol, XLogP of 5.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(1,3-benzoxazol-2-ylamino)-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate is sourced from PubChem (CID 44566021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).