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

C26H33ClN4O4S — CID 11443990

IUPAC(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]propanamide
SMILESC[C@@H](CNc1cccc(S(C)(=O)=O)c1)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIInChI=1S/C26H33ClN4O4S/c1-17(16-28-19-10-6-11-20(15-19)36(2,33)34)29-25(32)23(14-18-8-4-3-5-9-18)31-26-30-22-13-7-12-21(27)24(22)35-26/h6-7,10-13,15,17-18,23,28H,3-5,8-9,14,16H2,1-2H3,(H,29,32)(H,30,31)/t17-,23-/m0/s1
InChIKeyAIWUIXXWTABHNR-SBUREZEXSA-N
MW533.09 g/mol
LogP5.25
Rot. Bonds10

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

(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]propanamide (PubChem CID 11443990) has the molecular formula C26H33ClN4O4S and a molecular weight of 533.09 g/mol. Its IUPAC name is (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]propanamide
PubChem CID11443990
Molecular FormulaC26H33ClN4O4S
Molecular Weight533.09 g/mol
Exact Mass532.19
IUPAC Name(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]propanamide
SMILESC[C@@H](CNc1cccc(S(C)(=O)=O)c1)NC(=O)[C@H](CC1CCCCC1)Nc1nc2cccc(Cl)c2o1
InChIInChI=1S/C26H33ClN4O4S/c1-17(16-28-19-10-6-11-20(15-19)36(2,33)34)29-25(32)23(14-18-8-4-3-5-9-18)31-26-30-22-13-7-12-21(27)24(22)35-26/h6-7,10-13,15,17-18,23,28H,3-5,8-9,14,16H2,1-2H3,(H,29,32)(H,30,31)/t17-,23-/m0/s1
InChIKeyAIWUIXXWTABHNR-SBUREZEXSA-N
XLogP5.25
TPSA113.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.09
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(3-methylsulfonylanilino)propan-2-yl]propanamide?
The IUPAC name of (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]propanamide (CID 11443990) is (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(3-methylsulfonylanilino)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-(3-methylsulfonylanilino)propan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]propanamide is C[C@@H](CNc1cccc(S(C)(=O)=O)c1)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-(3-methylsulfonylanilino)propan-2-yl]propanamide?
The InChIKey is AIWUIXXWTABHNR-SBUREZEXSA-N. The full InChI is InChI=1S/C26H33ClN4O4S/c1-17(16-28-19-10-6-11-20(15-19)36(2,33)34)29-25(32)23(14-18-8-4-3-5-9-18)31-26-30-22-13-7-12-21(27)24(22)35-26/h6-7,10-13,15,17-18,23,28H,3-5,8-9,14,16H2,1-2H3,(H,29,32)(H,30,31)/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-(3-methylsulfonylanilino)propan-2-yl]propanamide?
(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]propanamide has a molecular weight of 533.09 g/mol, XLogP of 5.25, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-(3-methylsulfonylanilino)propan-2-yl]propanamide is sourced from PubChem (CID 11443990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).