(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide

C27H32ClFN4O2 — CID 11409407

IUPAC(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide
SMILESC[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIInChI=1S/C27H32ClFN4O2/c1-17(16-33-13-12-19-15-20(29)10-11-24(19)33)30-26(34)23(14-18-6-3-2-4-7-18)32-27-31-22-9-5-8-21(28)25(22)35-27/h5,8-11,15,17-18,23H,2-4,6-7,12-14,16H2,1H3,(H,30,34)(H,31,32)/t17-,23-/m0/s1
InChIKeyXJZIQBQVGOEGFT-SBUREZEXSA-N
MW499.03 g/mol
LogP5.94
Rot. Bonds8

About (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide

(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide (PubChem CID 11409407) has the molecular formula C27H32ClFN4O2 and a molecular weight of 499.03 g/mol. Its IUPAC name is (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide
PubChem CID11409407
Molecular FormulaC27H32ClFN4O2
Molecular Weight499.03 g/mol
Exact Mass498.22
IUPAC Name(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide
SMILESC[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIInChI=1S/C27H32ClFN4O2/c1-17(16-33-13-12-19-15-20(29)10-11-24(19)33)30-26(34)23(14-18-6-3-2-4-7-18)32-27-31-22-9-5-8-21(28)25(22)35-27/h5,8-11,15,17-18,23H,2-4,6-7,12-14,16H2,1H3,(H,30,34)(H,31,32)/t17-,23-/m0/s1
InChIKeyXJZIQBQVGOEGFT-SBUREZEXSA-N
XLogP5.94
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide?
The IUPAC name of (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide (CID 11409407) is (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide is C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1.
What is the InChIKey of (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide?
The InChIKey is XJZIQBQVGOEGFT-SBUREZEXSA-N. The full InChI is InChI=1S/C27H32ClFN4O2/c1-17(16-33-13-12-19-15-20(29)10-11-24(19)33)30-26(34)23(14-18-6-3-2-4-7-18)32-27-31-22-9-5-8-21(28)25(22)35-27/h5,8-11,15,17-18,23H,2-4,6-7,12-14,16H2,1H3,(H,30,34)(H,31,32)/t17-,23-/m0/s1.
What are the key properties of (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide?
(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide has a molecular weight of 499.03 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide is sourced from PubChem (CID 11409407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).