ethyl (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate

C30H36ClFN4O4 — CID 11238468

IUPACethyl (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate
SMILESCCOC(=O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C30H36ClFN4O4/c1-2-39-28(37)17-23(18-36-13-12-20-15-22(32)9-11-26(20)36)33-29(38)25(14-19-6-4-3-5-7-19)35-30-34-24-10-8-21(31)16-27(24)40-30/h8-11,15-16,19,23,25H,2-7,12-14,17-18H2,1H3,(H,33,38)(H,34,35)/t23-,25-/m0/s1
InChIKeyDVIPRUPOWUEFKW-ZCYQVOJMSA-N
MW571.09 g/mol
LogP5.87
Rot. Bonds11

About ethyl (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate

ethyl (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate (PubChem CID 11238468) has the molecular formula C30H36ClFN4O4 and a molecular weight of 571.09 g/mol. Its IUPAC name is ethyl (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate
PubChem CID11238468
Molecular FormulaC30H36ClFN4O4
Molecular Weight571.09 g/mol
Exact Mass570.24
IUPAC Nameethyl (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate
SMILESCCOC(=O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C30H36ClFN4O4/c1-2-39-28(37)17-23(18-36-13-12-20-15-22(32)9-11-26(20)36)33-29(38)25(14-19-6-4-3-5-7-19)35-30-34-24-10-8-21(31)16-27(24)40-30/h8-11,15-16,19,23,25H,2-7,12-14,17-18H2,1H3,(H,33,38)(H,34,35)/t23-,25-/m0/s1
InChIKeyDVIPRUPOWUEFKW-ZCYQVOJMSA-N
XLogP5.87
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.09
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate?
The IUPAC name of ethyl (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate (CID 11238468) is ethyl (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate.
What is the SMILES notation for ethyl (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate?
The canonical SMILES for ethyl (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate is CCOC(=O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1.
What is the InChIKey of ethyl (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate?
The InChIKey is DVIPRUPOWUEFKW-ZCYQVOJMSA-N. The full InChI is InChI=1S/C30H36ClFN4O4/c1-2-39-28(37)17-23(18-36-13-12-20-15-22(32)9-11-26(20)36)33-29(38)25(14-19-6-4-3-5-7-19)35-30-34-24-10-8-21(31)16-27(24)40-30/h8-11,15-16,19,23,25H,2-7,12-14,17-18H2,1H3,(H,33,38)(H,34,35)/t23-,25-/m0/s1.
What are the key properties of ethyl (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate?
ethyl (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate has a molecular weight of 571.09 g/mol, XLogP of 5.87, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanoyl]amino]-4-(5-fluoro-2,3-dihydroindol-1-yl)butanoate is sourced from PubChem (CID 11238468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).