(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide

C29H36ClFN4O4S — CID 69416663

IUPAC(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide
SMILESCS(=O)(=O)CCC(CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C29H36ClFN4O4S/c1-40(37,38)14-12-23(18-35-13-11-20-16-22(31)8-10-26(20)35)32-28(36)25(15-19-5-3-2-4-6-19)34-29-33-24-9-7-21(30)17-27(24)39-29/h7-10,16-17,19,23,25H,2-6,11-15,18H2,1H3,(H,32,36)(H,33,34)/t23?,25-/m0/s1
InChIKeyFSXZTYDYWLKOJJ-YNMFNDETSA-N
MW591.15 g/mol
LogP5.35
Rot. Bonds11

About (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide

(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide (PubChem CID 69416663) has the molecular formula C29H36ClFN4O4S and a molecular weight of 591.15 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide
PubChem CID69416663
Molecular FormulaC29H36ClFN4O4S
Molecular Weight591.15 g/mol
Exact Mass590.21
IUPAC Name(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide
SMILESCS(=O)(=O)CCC(CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIInChI=1S/C29H36ClFN4O4S/c1-40(37,38)14-12-23(18-35-13-11-20-16-22(31)8-10-26(20)35)32-28(36)25(15-19-5-3-2-4-6-19)34-29-33-24-9-7-21(30)17-27(24)39-29/h7-10,16-17,19,23,25H,2-6,11-15,18H2,1H3,(H,32,36)(H,33,34)/t23?,25-/m0/s1
InChIKeyFSXZTYDYWLKOJJ-YNMFNDETSA-N
XLogP5.35
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.15
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide?
The IUPAC name of (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide (CID 69416663) is (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide is CS(=O)(=O)CCC(CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1.
What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide?
The InChIKey is FSXZTYDYWLKOJJ-YNMFNDETSA-N. The full InChI is InChI=1S/C29H36ClFN4O4S/c1-40(37,38)14-12-23(18-35-13-11-20-16-22(31)8-10-26(20)35)32-28(36)25(15-19-5-3-2-4-6-19)34-29-33-24-9-7-21(30)17-27(24)39-29/h7-10,16-17,19,23,25H,2-6,11-15,18H2,1H3,(H,32,36)(H,33,34)/t23?,25-/m0/s1.
What are the key properties of (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide?
(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide has a molecular weight of 591.15 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)-4-methylsulfonylbutan-2-yl]propanamide is sourced from PubChem (CID 69416663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).