(2S)-N-[2-chloro-4-(2-trimethylsilylethynyl)phenyl]-2-[[2-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]acetyl]amino]-3-phenylpropanamide

C35H41ClN2O5Si — CID 91331534

IUPAC(2S)-N-[2-chloro-4-(2-trimethylsilylethynyl)phenyl]-2-[[2-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]acetyl]amino]-3-phenylpropanamide
SMILESC[Si](C)(C)C#Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(OCCO[C@H]3CCCCO3)cc2)c(Cl)c1
InChIInChI=1S/C35H41ClN2O5Si/c1-44(2,3)22-18-28-14-17-31(30(36)23-28)38-35(40)32(24-26-9-5-4-6-10-26)37-33(39)25-27-12-15-29(16-13-27)41-20-21-43-34-11-7-8-19-42-34/h4-6,9-10,12-17,23,32,34H,7-8,11,19-21,24-25H2,1-3H3,(H,37,39)(H,38,40)/t32-,34-/m0/s1
InChIKeyGGCXHFSJXINBNL-TWJUONSBSA-N
MW633.26 g/mol
LogP6.40
Rot. Bonds12

About (2S)-N-[2-chloro-4-(2-trimethylsilylethynyl)phenyl]-2-[[2-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]acetyl]amino]-3-phenylpropanamide

(2S)-N-[2-chloro-4-(2-trimethylsilylethynyl)phenyl]-2-[[2-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]acetyl]amino]-3-phenylpropanamide (PubChem CID 91331534) has the molecular formula C35H41ClN2O5Si and a molecular weight of 633.26 g/mol. Its IUPAC name is (2S)-N-[2-chloro-4-(2-trimethylsilylethynyl)phenyl]-2-[[2-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-chloro-4-(2-trimethylsilylethynyl)phenyl]-2-[[2-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]acetyl]amino]-3-phenylpropanamide
PubChem CID91331534
Molecular FormulaC35H41ClN2O5Si
Molecular Weight633.26 g/mol
Exact Mass632.25
IUPAC Name(2S)-N-[2-chloro-4-(2-trimethylsilylethynyl)phenyl]-2-[[2-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]acetyl]amino]-3-phenylpropanamide
SMILESC[Si](C)(C)C#Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(OCCO[C@H]3CCCCO3)cc2)c(Cl)c1
InChIInChI=1S/C35H41ClN2O5Si/c1-44(2,3)22-18-28-14-17-31(30(36)23-28)38-35(40)32(24-26-9-5-4-6-10-26)37-33(39)25-27-12-15-29(16-13-27)41-20-21-43-34-11-7-8-19-42-34/h4-6,9-10,12-17,23,32,34H,7-8,11,19-21,24-25H2,1-3H3,(H,37,39)(H,38,40)/t32-,34-/m0/s1
InChIKeyGGCXHFSJXINBNL-TWJUONSBSA-N
XLogP6.40
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.26
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-chloro-4-(2-trimethylsilylethynyl)phenyl]-2-[[2-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[2-chloro-4-(2-trimethylsilylethynyl)phenyl]-2-[[2-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]acetyl]amino]-3-phenylpropanamide (CID 91331534) is (2S)-N-[2-chloro-4-(2-trimethylsilylethynyl)phenyl]-2-[[2-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[2-chloro-4-(2-trimethylsilylethynyl)phenyl]-2-[[2-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[2-chloro-4-(2-trimethylsilylethynyl)phenyl]-2-[[2-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]acetyl]amino]-3-phenylpropanamide is C[Si](C)(C)C#Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)Cc2ccc(OCCO[C@H]3CCCCO3)cc2)c(Cl)c1.
What is the InChIKey of (2S)-N-[2-chloro-4-(2-trimethylsilylethynyl)phenyl]-2-[[2-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]acetyl]amino]-3-phenylpropanamide?
The InChIKey is GGCXHFSJXINBNL-TWJUONSBSA-N. The full InChI is InChI=1S/C35H41ClN2O5Si/c1-44(2,3)22-18-28-14-17-31(30(36)23-28)38-35(40)32(24-26-9-5-4-6-10-26)37-33(39)25-27-12-15-29(16-13-27)41-20-21-43-34-11-7-8-19-42-34/h4-6,9-10,12-17,23,32,34H,7-8,11,19-21,24-25H2,1-3H3,(H,37,39)(H,38,40)/t32-,34-/m0/s1.
What are the key properties of (2S)-N-[2-chloro-4-(2-trimethylsilylethynyl)phenyl]-2-[[2-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]acetyl]amino]-3-phenylpropanamide?
(2S)-N-[2-chloro-4-(2-trimethylsilylethynyl)phenyl]-2-[[2-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]acetyl]amino]-3-phenylpropanamide has a molecular weight of 633.26 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-chloro-4-(2-trimethylsilylethynyl)phenyl]-2-[[2-[4-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 91331534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).