N-[(2S,5S,6S)-7-[2-(tert-butylcarbamoyl)phenyl]-1-(furan-2-yl)-6-hydroxy-3-oxo-5-(pyridin-3-ylsulfanylmethyl)heptan-2-yl]quinoline-2-carboxamide

C38H40N4O5S — CID 57137064

IUPACN-[(2S,5S,6S)-7-[2-(tert-butylcarbamoyl)phenyl]-1-(furan-2-yl)-6-hydroxy-3-oxo-5-(pyridin-3-ylsulfanylmethyl)heptan-2-yl]quinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)c1ccccc1C[C@H](O)[C@@H](CSc1cccnc1)CC(=O)[C@H](Cc1ccco1)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C38H40N4O5S/c1-38(2,3)42-36(45)30-14-6-4-11-26(30)20-34(43)27(24-48-29-13-8-18-39-23-29)21-35(44)33(22-28-12-9-19-47-28)41-37(46)32-17-16-25-10-5-7-15-31(25)40-32/h4-19,23,27,33-34,43H,20-22,24H2,1-3H3,(H,41,46)(H,42,45)/t27-,33+,34+/m1/s1
InChIKeyMVHXGZXOVIOSOG-KUSJRIKGSA-N
MW664.83 g/mol
LogP6.06
Rot. Bonds14

About N-[(2S,5S,6S)-7-[2-(tert-butylcarbamoyl)phenyl]-1-(furan-2-yl)-6-hydroxy-3-oxo-5-(pyridin-3-ylsulfanylmethyl)heptan-2-yl]quinoline-2-carboxamide

N-[(2S,5S,6S)-7-[2-(tert-butylcarbamoyl)phenyl]-1-(furan-2-yl)-6-hydroxy-3-oxo-5-(pyridin-3-ylsulfanylmethyl)heptan-2-yl]quinoline-2-carboxamide (PubChem CID 57137064) has the molecular formula C38H40N4O5S and a molecular weight of 664.83 g/mol. Its IUPAC name is N-[(2S,5S,6S)-7-[2-(tert-butylcarbamoyl)phenyl]-1-(furan-2-yl)-6-hydroxy-3-oxo-5-(pyridin-3-ylsulfanylmethyl)heptan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,5S,6S)-7-[2-(tert-butylcarbamoyl)phenyl]-1-(furan-2-yl)-6-hydroxy-3-oxo-5-(pyridin-3-ylsulfanylmethyl)heptan-2-yl]quinoline-2-carboxamide
PubChem CID57137064
Molecular FormulaC38H40N4O5S
Molecular Weight664.83 g/mol
Exact Mass664.27
IUPAC NameN-[(2S,5S,6S)-7-[2-(tert-butylcarbamoyl)phenyl]-1-(furan-2-yl)-6-hydroxy-3-oxo-5-(pyridin-3-ylsulfanylmethyl)heptan-2-yl]quinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)c1ccccc1C[C@H](O)[C@@H](CSc1cccnc1)CC(=O)[C@H](Cc1ccco1)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C38H40N4O5S/c1-38(2,3)42-36(45)30-14-6-4-11-26(30)20-34(43)27(24-48-29-13-8-18-39-23-29)21-35(44)33(22-28-12-9-19-47-28)41-37(46)32-17-16-25-10-5-7-15-31(25)40-32/h4-19,23,27,33-34,43H,20-22,24H2,1-3H3,(H,41,46)(H,42,45)/t27-,33+,34+/m1/s1
InChIKeyMVHXGZXOVIOSOG-KUSJRIKGSA-N
XLogP6.06
TPSA134.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(2S,5S,6S)-7-[2-(tert-butylcarbamoyl)phenyl]-1-(furan-2-yl)-6-hydroxy-3-oxo-5-(pyridin-3-ylsulfanylmethyl)heptan-2-yl]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S,6S)-7-[2-(tert-butylcarbamoyl)phenyl]-1-(furan-2-yl)-6-hydroxy-3-oxo-5-(pyridin-3-ylsulfanylmethyl)heptan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[(2S,5S,6S)-7-[2-(tert-butylcarbamoyl)phenyl]-1-(furan-2-yl)-6-hydroxy-3-oxo-5-(pyridin-3-ylsulfanylmethyl)heptan-2-yl]quinoline-2-carboxamide (CID 57137064) is N-[(2S,5S,6S)-7-[2-(tert-butylcarbamoyl)phenyl]-1-(furan-2-yl)-6-hydroxy-3-oxo-5-(pyridin-3-ylsulfanylmethyl)heptan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(2S,5S,6S)-7-[2-(tert-butylcarbamoyl)phenyl]-1-(furan-2-yl)-6-hydroxy-3-oxo-5-(pyridin-3-ylsulfanylmethyl)heptan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[(2S,5S,6S)-7-[2-(tert-butylcarbamoyl)phenyl]-1-(furan-2-yl)-6-hydroxy-3-oxo-5-(pyridin-3-ylsulfanylmethyl)heptan-2-yl]quinoline-2-carboxamide is CC(C)(C)NC(=O)c1ccccc1C[C@H](O)[C@@H](CSc1cccnc1)CC(=O)[C@H](Cc1ccco1)NC(=O)c1ccc2ccccc2n1.
What is the InChIKey of N-[(2S,5S,6S)-7-[2-(tert-butylcarbamoyl)phenyl]-1-(furan-2-yl)-6-hydroxy-3-oxo-5-(pyridin-3-ylsulfanylmethyl)heptan-2-yl]quinoline-2-carboxamide?
The InChIKey is MVHXGZXOVIOSOG-KUSJRIKGSA-N. The full InChI is InChI=1S/C38H40N4O5S/c1-38(2,3)42-36(45)30-14-6-4-11-26(30)20-34(43)27(24-48-29-13-8-18-39-23-29)21-35(44)33(22-28-12-9-19-47-28)41-37(46)32-17-16-25-10-5-7-15-31(25)40-32/h4-19,23,27,33-34,43H,20-22,24H2,1-3H3,(H,41,46)(H,42,45)/t27-,33+,34+/m1/s1.
What are the key properties of N-[(2S,5S,6S)-7-[2-(tert-butylcarbamoyl)phenyl]-1-(furan-2-yl)-6-hydroxy-3-oxo-5-(pyridin-3-ylsulfanylmethyl)heptan-2-yl]quinoline-2-carboxamide?
N-[(2S,5S,6S)-7-[2-(tert-butylcarbamoyl)phenyl]-1-(furan-2-yl)-6-hydroxy-3-oxo-5-(pyridin-3-ylsulfanylmethyl)heptan-2-yl]quinoline-2-carboxamide has a molecular weight of 664.83 g/mol, XLogP of 6.06, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5S,6S)-7-[2-(tert-butylcarbamoyl)phenyl]-1-(furan-2-yl)-6-hydroxy-3-oxo-5-(pyridin-3-ylsulfanylmethyl)heptan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 57137064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).