trans-(1R,2S)-1-[[2-[acetyl(naphthalen-2-ylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide

C34H33N3O6S — CID 59009654

IUPACtrans-(1R,2S)-1-[[2-[acetyl(naphthalen-2-ylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)CN(Cc1ccc2ccccc2c1)C(C)=O)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C34H33N3O6S/c1-3-29-20-34(29,35-32(39)22-37(24(2)38)21-26-16-17-27-12-7-8-13-28(27)18-26)33(40)36-44(41,42)31-15-9-14-30(19-31)43-23-25-10-5-4-6-11-25/h3-19,29H,1,20-23H2,2H3,(H,35,39)(H,36,40)/t29-,34-/m1/s1
InChIKeyYJQMQKYDLJLVHA-ANHUGMMASA-N
MW611.72 g/mol
LogP4.33
Rot. Bonds12

About trans-(1R,2S)-1-[[2-[acetyl(naphthalen-2-ylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[[2-[acetyl(naphthalen-2-ylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 59009654) has the molecular formula C34H33N3O6S and a molecular weight of 611.72 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[2-[acetyl(naphthalen-2-ylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[2-[acetyl(naphthalen-2-ylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide
PubChem CID59009654
Molecular FormulaC34H33N3O6S
Molecular Weight611.72 g/mol
Exact Mass611.21
IUPAC Nametrans-(1R,2S)-1-[[2-[acetyl(naphthalen-2-ylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)CN(Cc1ccc2ccccc2c1)C(C)=O)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C34H33N3O6S/c1-3-29-20-34(29,35-32(39)22-37(24(2)38)21-26-16-17-27-12-7-8-13-28(27)18-26)33(40)36-44(41,42)31-15-9-14-30(19-31)43-23-25-10-5-4-6-11-25/h3-19,29H,1,20-23H2,2H3,(H,35,39)(H,36,40)/t29-,34-/m1/s1
InChIKeyYJQMQKYDLJLVHA-ANHUGMMASA-N
XLogP4.33
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.72
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[2-[acetyl(naphthalen-2-ylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2S)-1-[[2-[acetyl(naphthalen-2-ylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide (CID 59009654) is trans-(1R,2S)-1-[[2-[acetyl(naphthalen-2-ylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2S)-1-[[2-[acetyl(naphthalen-2-ylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2S)-1-[[2-[acetyl(naphthalen-2-ylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)CN(Cc1ccc2ccccc2c1)C(C)=O)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of trans-(1R,2S)-1-[[2-[acetyl(naphthalen-2-ylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is YJQMQKYDLJLVHA-ANHUGMMASA-N. The full InChI is InChI=1S/C34H33N3O6S/c1-3-29-20-34(29,35-32(39)22-37(24(2)38)21-26-16-17-27-12-7-8-13-28(27)18-26)33(40)36-44(41,42)31-15-9-14-30(19-31)43-23-25-10-5-4-6-11-25/h3-19,29H,1,20-23H2,2H3,(H,35,39)(H,36,40)/t29-,34-/m1/s1.
What are the key properties of trans-(1R,2S)-1-[[2-[acetyl(naphthalen-2-ylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide?
trans-(1R,2S)-1-[[2-[acetyl(naphthalen-2-ylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 611.72 g/mol, XLogP of 4.33, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[2-[acetyl(naphthalen-2-ylmethyl)amino]acetyl]amino]-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 59009654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).