tert-butyl (2R)-4-[2-[(3S)-3-[(2,5-dimethoxyphenyl)-ethylcarbamoyl]-4-methylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-en-1-yl]-2-ethyl-4-oxobutanoate

C48H58N2O9 — CID 162003784

IUPACtert-butyl (2R)-4-[2-[(3S)-3-[(2,5-dimethoxyphenyl)-ethylcarbamoyl]-4-methylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-en-1-yl]-2-ethyl-4-oxobutanoate
SMILESCC[C@H](CC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C=C1C(=O)C[C@H](C(=O)N(CC)c1cc(OC)ccc1OC)C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C48H58N2O9/c1-11-30(47(54)59-48(5,6)7)22-42(51)37-23-34(58-45-28-39(31-16-14-13-15-17-31)49-40-25-32(55-8)18-20-35(40)45)24-38(37)43(52)27-36(29(3)4)46(53)50(12-2)41-26-33(56-9)19-21-44(41)57-10/h13-21,24-26,28-30,34,36-37H,11-12,22-23,27H2,1-10H3/t30-,34?,36+,37?/m1/s1
InChIKeyYSODCPFDSZJQEN-QWTBZPMCSA-N
MW807.00 g/mol
LogP9.23
Rot. Bonds18

About tert-butyl (2R)-4-[2-[(3S)-3-[(2,5-dimethoxyphenyl)-ethylcarbamoyl]-4-methylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-en-1-yl]-2-ethyl-4-oxobutanoate

tert-butyl (2R)-4-[2-[(3S)-3-[(2,5-dimethoxyphenyl)-ethylcarbamoyl]-4-methylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-en-1-yl]-2-ethyl-4-oxobutanoate (PubChem CID 162003784) has the molecular formula C48H58N2O9 and a molecular weight of 807.00 g/mol. Its IUPAC name is tert-butyl (2R)-4-[2-[(3S)-3-[(2,5-dimethoxyphenyl)-ethylcarbamoyl]-4-methylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-en-1-yl]-2-ethyl-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-[(3S)-3-[(2,5-dimethoxyphenyl)-ethylcarbamoyl]-4-methylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-en-1-yl]-2-ethyl-4-oxobutanoate
PubChem CID162003784
Molecular FormulaC48H58N2O9
Molecular Weight807.00 g/mol
Exact Mass806.41
IUPAC Nametert-butyl (2R)-4-[2-[(3S)-3-[(2,5-dimethoxyphenyl)-ethylcarbamoyl]-4-methylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-en-1-yl]-2-ethyl-4-oxobutanoate
SMILESCC[C@H](CC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C=C1C(=O)C[C@H](C(=O)N(CC)c1cc(OC)ccc1OC)C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C48H58N2O9/c1-11-30(47(54)59-48(5,6)7)22-42(51)37-23-34(58-45-28-39(31-16-14-13-15-17-31)49-40-25-32(55-8)18-20-35(40)45)24-38(37)43(52)27-36(29(3)4)46(53)50(12-2)41-26-33(56-9)19-21-44(41)57-10/h13-21,24-26,28-30,34,36-37H,11-12,22-23,27H2,1-10H3/t30-,34?,36+,37?/m1/s1
InChIKeyYSODCPFDSZJQEN-QWTBZPMCSA-N
XLogP9.23
TPSA130.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.00
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-[(3S)-3-[(2,5-dimethoxyphenyl)-ethylcarbamoyl]-4-methylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-en-1-yl]-2-ethyl-4-oxobutanoate?
The IUPAC name of tert-butyl (2R)-4-[2-[(3S)-3-[(2,5-dimethoxyphenyl)-ethylcarbamoyl]-4-methylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-en-1-yl]-2-ethyl-4-oxobutanoate (CID 162003784) is tert-butyl (2R)-4-[2-[(3S)-3-[(2,5-dimethoxyphenyl)-ethylcarbamoyl]-4-methylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-en-1-yl]-2-ethyl-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2R)-4-[2-[(3S)-3-[(2,5-dimethoxyphenyl)-ethylcarbamoyl]-4-methylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-en-1-yl]-2-ethyl-4-oxobutanoate?
The canonical SMILES for tert-butyl (2R)-4-[2-[(3S)-3-[(2,5-dimethoxyphenyl)-ethylcarbamoyl]-4-methylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-en-1-yl]-2-ethyl-4-oxobutanoate is CC[C@H](CC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C=C1C(=O)C[C@H](C(=O)N(CC)c1cc(OC)ccc1OC)C(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[2-[(3S)-3-[(2,5-dimethoxyphenyl)-ethylcarbamoyl]-4-methylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-en-1-yl]-2-ethyl-4-oxobutanoate?
The InChIKey is YSODCPFDSZJQEN-QWTBZPMCSA-N. The full InChI is InChI=1S/C48H58N2O9/c1-11-30(47(54)59-48(5,6)7)22-42(51)37-23-34(58-45-28-39(31-16-14-13-15-17-31)49-40-25-32(55-8)18-20-35(40)45)24-38(37)43(52)27-36(29(3)4)46(53)50(12-2)41-26-33(56-9)19-21-44(41)57-10/h13-21,24-26,28-30,34,36-37H,11-12,22-23,27H2,1-10H3/t30-,34?,36+,37?/m1/s1.
What are the key properties of tert-butyl (2R)-4-[2-[(3S)-3-[(2,5-dimethoxyphenyl)-ethylcarbamoyl]-4-methylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-en-1-yl]-2-ethyl-4-oxobutanoate?
tert-butyl (2R)-4-[2-[(3S)-3-[(2,5-dimethoxyphenyl)-ethylcarbamoyl]-4-methylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-en-1-yl]-2-ethyl-4-oxobutanoate has a molecular weight of 807.00 g/mol, XLogP of 9.23, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[2-[(3S)-3-[(2,5-dimethoxyphenyl)-ethylcarbamoyl]-4-methylpentanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-en-1-yl]-2-ethyl-4-oxobutanoate is sourced from PubChem (CID 162003784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).