N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide

C30H36FN3O5S — CID 90800674

IUPACN-[(2S)-3-cyclohexyl-1-[[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
SMILESC[C@@H](CNc1cccc(S(C)(=O)=O)c1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2cccc(F)c2)o1
InChIInChI=1S/C30H36FN3O5S/c1-20(19-32-24-12-7-13-25(18-24)40(2,37)38)33-29(35)26(16-21-8-4-3-5-9-21)34-30(36)28-15-14-27(39-28)22-10-6-11-23(31)17-22/h6-7,10-15,17-18,20-21,26,32H,3-5,8-9,16,19H2,1-2H3,(H,33,35)(H,34,36)/t20-,26-/m0/s1
InChIKeyABEDQSMUOKDCRI-FNZWTVRRSA-N
MW569.70 g/mol
LogP5.17
Rot. Bonds11

About N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide

N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide (PubChem CID 90800674) has the molecular formula C30H36FN3O5S and a molecular weight of 569.70 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-[[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
PubChem CID90800674
Molecular FormulaC30H36FN3O5S
Molecular Weight569.70 g/mol
Exact Mass569.24
IUPAC NameN-[(2S)-3-cyclohexyl-1-[[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
SMILESC[C@@H](CNc1cccc(S(C)(=O)=O)c1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2cccc(F)c2)o1
InChIInChI=1S/C30H36FN3O5S/c1-20(19-32-24-12-7-13-25(18-24)40(2,37)38)33-29(35)26(16-21-8-4-3-5-9-21)34-30(36)28-15-14-27(39-28)22-10-6-11-23(31)17-22/h6-7,10-15,17-18,20-21,26,32H,3-5,8-9,16,19H2,1-2H3,(H,33,35)(H,34,36)/t20-,26-/m0/s1
InChIKeyABEDQSMUOKDCRI-FNZWTVRRSA-N
XLogP5.17
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide (CID 90800674) is N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide is C[C@@H](CNc1cccc(S(C)(=O)=O)c1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2cccc(F)c2)o1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?
The InChIKey is ABEDQSMUOKDCRI-FNZWTVRRSA-N. The full InChI is InChI=1S/C30H36FN3O5S/c1-20(19-32-24-12-7-13-25(18-24)40(2,37)38)33-29(35)26(16-21-8-4-3-5-9-21)34-30(36)28-15-14-27(39-28)22-10-6-11-23(31)17-22/h6-7,10-15,17-18,20-21,26,32H,3-5,8-9,16,19H2,1-2H3,(H,33,35)(H,34,36)/t20-,26-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?
N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide has a molecular weight of 569.70 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(3-methylsulfonylanilino)propan-2-yl]amino]-1-oxopropan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide is sourced from PubChem (CID 90800674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).