N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[(3-oxo-1H-2-benzofuran-5-yl)amino]propan-2-yl]amino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide

C31H34FN3O5 — CID 91053785

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[(3-oxo-1H-2-benzofuran-5-yl)amino]propan-2-yl]amino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
SMILESC[C@@H](CNc1ccc2c(c1)C(=O)OC2)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2cccc(F)c2)o1
InChIInChI=1S/C31H34FN3O5/c1-19(17-33-24-11-10-22-18-39-31(38)25(22)16-24)34-29(36)26(14-20-6-3-2-4-7-20)35-30(37)28-13-12-27(40-28)21-8-5-9-23(32)15-21/h5,8-13,15-16,19-20,26,33H,2-4,6-7,14,17-18H2,1H3,(H,34,36)(H,35,37)/t19-,26-/m0/s1
InChIKeyIVGJPJDNBJSBFW-SIBVEZHUSA-N
MW547.63 g/mol
LogP5.44
Rot. Bonds10

About N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[(3-oxo-1H-2-benzofuran-5-yl)amino]propan-2-yl]amino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide

N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[(3-oxo-1H-2-benzofuran-5-yl)amino]propan-2-yl]amino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide (PubChem CID 91053785) has the molecular formula C31H34FN3O5 and a molecular weight of 547.63 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[(3-oxo-1H-2-benzofuran-5-yl)amino]propan-2-yl]amino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[(3-oxo-1H-2-benzofuran-5-yl)amino]propan-2-yl]amino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
PubChem CID91053785
Molecular FormulaC31H34FN3O5
Molecular Weight547.63 g/mol
Exact Mass547.25
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[(3-oxo-1H-2-benzofuran-5-yl)amino]propan-2-yl]amino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide
SMILESC[C@@H](CNc1ccc2c(c1)C(=O)OC2)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2cccc(F)c2)o1
InChIInChI=1S/C31H34FN3O5/c1-19(17-33-24-11-10-22-18-39-31(38)25(22)16-24)34-29(36)26(14-20-6-3-2-4-7-20)35-30(37)28-13-12-27(40-28)21-8-5-9-23(32)15-21/h5,8-13,15-16,19-20,26,33H,2-4,6-7,14,17-18H2,1H3,(H,34,36)(H,35,37)/t19-,26-/m0/s1
InChIKeyIVGJPJDNBJSBFW-SIBVEZHUSA-N
XLogP5.44
TPSA109.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 55.44
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-oxo-1-[[(2S)-1-[(3-oxo-1H-2-benzofuran-5-yl)amino]propan-2-yl]amino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[(3-oxo-1H-2-benzofuran-5-yl)amino]propan-2-yl]amino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide (CID 91053785) is N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[(3-oxo-1H-2-benzofuran-5-yl)amino]propan-2-yl]amino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[(3-oxo-1H-2-benzofuran-5-yl)amino]propan-2-yl]amino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[(3-oxo-1H-2-benzofuran-5-yl)amino]propan-2-yl]amino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide is C[C@@H](CNc1ccc2c(c1)C(=O)OC2)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2cccc(F)c2)o1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[(3-oxo-1H-2-benzofuran-5-yl)amino]propan-2-yl]amino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?
The InChIKey is IVGJPJDNBJSBFW-SIBVEZHUSA-N. The full InChI is InChI=1S/C31H34FN3O5/c1-19(17-33-24-11-10-22-18-39-31(38)25(22)16-24)34-29(36)26(14-20-6-3-2-4-7-20)35-30(37)28-13-12-27(40-28)21-8-5-9-23(32)15-21/h5,8-13,15-16,19-20,26,33H,2-4,6-7,14,17-18H2,1H3,(H,34,36)(H,35,37)/t19-,26-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[(3-oxo-1H-2-benzofuran-5-yl)amino]propan-2-yl]amino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-[(3-oxo-1H-2-benzofuran-5-yl)amino]propan-2-yl]amino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide has a molecular weight of 547.63 g/mol, XLogP of 5.44, 10 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-oxo-1-[[(2S)-1-[(3-oxo-1H-2-benzofuran-5-yl)amino]propan-2-yl]amino]propan-2-yl]-5-(3-fluorophenyl)furan-2-carboxamide is sourced from PubChem (CID 91053785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).