(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3-hydroxy-4-nitrosophenyl)-2-nitrosopropanoyl]amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate

C30H36N4O7S — CID 166921997

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3-hydroxy-4-nitrosophenyl)-2-nitrosopropanoyl]amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(NC(=O)C(Cc1ccc(N=O)c(O)c1)N=O)c1cccs1)C2
InChIInChI=1S/C30H36N4O7S/c1-29(2)18-10-11-30(29,3)24(16-18)41-28(38)21-6-4-12-34(21)27(37)25(23-7-5-13-42-23)31-26(36)20(33-40)14-17-8-9-19(32-39)22(35)15-17/h5,7-9,13,15,18,20-21,24-25,35H,4,6,10-12,14,16H2,1-3H3,(H,31,36)
InChIKeyWEHVLISDRKWCBC-UHFFFAOYSA-N
MW596.71 g/mol
LogP5.14
Rot. Bonds10

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3-hydroxy-4-nitrosophenyl)-2-nitrosopropanoyl]amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3-hydroxy-4-nitrosophenyl)-2-nitrosopropanoyl]amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate (PubChem CID 166921997) has the molecular formula C30H36N4O7S and a molecular weight of 596.71 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3-hydroxy-4-nitrosophenyl)-2-nitrosopropanoyl]amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3-hydroxy-4-nitrosophenyl)-2-nitrosopropanoyl]amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate
PubChem CID166921997
Molecular FormulaC30H36N4O7S
Molecular Weight596.71 g/mol
Exact Mass596.23
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3-hydroxy-4-nitrosophenyl)-2-nitrosopropanoyl]amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(NC(=O)C(Cc1ccc(N=O)c(O)c1)N=O)c1cccs1)C2
InChIInChI=1S/C30H36N4O7S/c1-29(2)18-10-11-30(29,3)24(16-18)41-28(38)21-6-4-12-34(21)27(37)25(23-7-5-13-42-23)31-26(36)20(33-40)14-17-8-9-19(32-39)22(35)15-17/h5,7-9,13,15,18,20-21,24-25,35H,4,6,10-12,14,16H2,1-3H3,(H,31,36)
InChIKeyWEHVLISDRKWCBC-UHFFFAOYSA-N
XLogP5.14
TPSA154.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 130440506
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 130433953
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate
CID 130434069
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]cyclopropanecarbonyl]pyrrolidine-2-carboxylate
CID 130433933
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (2S)-1-[(E,2R)-6-(3,4-dihydroxyphenyl)-2-methyl-4-oxohex-5-enoyl]pyrrolidine-2-carboxylate
CID 147241789
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 130433993
1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate
CID 131968814
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-3-phenylpyrrolidine-2-carboxylate
CID 130433981
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]-2,5-dihydropyrrole-2-carboxylate
CID 130433976
(2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[2-cyclohexyl-2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]acetyl]piperidine-2-carboxylate
CID 131968637
2-(5,6,6-trimethyl-2-bicyclo[3.1.0]hexanyl)ethyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-nitrosopropanoyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate
CID 131968683
(2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-nitrosophenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 166922114

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3-hydroxy-4-nitrosophenyl)-2-nitrosopropanoyl]amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3-hydroxy-4-nitrosophenyl)-2-nitrosopropanoyl]amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate (CID 166921997) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3-hydroxy-4-nitrosophenyl)-2-nitrosopropanoyl]amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3-hydroxy-4-nitrosophenyl)-2-nitrosopropanoyl]amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3-hydroxy-4-nitrosophenyl)-2-nitrosopropanoyl]amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(NC(=O)C(Cc1ccc(N=O)c(O)c1)N=O)c1cccs1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3-hydroxy-4-nitrosophenyl)-2-nitrosopropanoyl]amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate?
The InChIKey is WEHVLISDRKWCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O7S/c1-29(2)18-10-11-30(29,3)24(16-18)41-28(38)21-6-4-12-34(21)27(37)25(23-7-5-13-42-23)31-26(36)20(33-40)14-17-8-9-19(32-39)22(35)15-17/h5,7-9,13,15,18,20-21,24-25,35H,4,6,10-12,14,16H2,1-3H3,(H,31,36).
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3-hydroxy-4-nitrosophenyl)-2-nitrosopropanoyl]amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3-hydroxy-4-nitrosophenyl)-2-nitrosopropanoyl]amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate has a molecular weight of 596.71 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[2-[[3-(3-hydroxy-4-nitrosophenyl)-2-nitrosopropanoyl]amino]-2-thiophen-2-ylacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 166921997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).