2-[2-azaniumylethyl-[(3S)-3-[[(2R)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-oxo-4-[[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]amino]ethylazanium

C30H41F3N8O5+4 — CID 59367114

IUPAC2-[2-azaniumylethyl-[(3S)-3-[[(2R)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-oxo-4-[[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]amino]ethylazanium
SMILES[NH3+]CCN(CC[NH3+])C(=O)C[C@H](NC(=O)[C@H]([NH3+])CO)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1c[nH+]c2ccccc2c1
InChIInChI=1S/C30H37F3N8O5/c31-30(32,33)20-7-5-18(6-8-20)13-24(28(45)38-21-14-19-3-1-2-4-23(19)37-16-21)40-29(46)25(39-27(44)22(36)17-42)15-26(43)41(11-9-34)12-10-35/h1-8,14,16,22,24-25,42H,9-13,15,17,34-36H2,(H,38,45)(H,39,44)(H,40,46)/p+4/t22-,24+,25+/m1/s1
InChIKeyNRMDQKYAIFOZPN-VJTSUQJLSA-R
MW650.70 g/mol
LogP-2.87
Rot. Bonds15

About 2-[2-azaniumylethyl-[(3S)-3-[[(2R)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-oxo-4-[[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]amino]ethylazanium

2-[2-azaniumylethyl-[(3S)-3-[[(2R)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-oxo-4-[[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]amino]ethylazanium (PubChem CID 59367114) has the molecular formula C30H41F3N8O5+4 and a molecular weight of 650.70 g/mol. Its IUPAC name is 2-[2-azaniumylethyl-[(3S)-3-[[(2R)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-oxo-4-[[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]amino]ethylazanium.

Molecular Properties

Compound Name2-[2-azaniumylethyl-[(3S)-3-[[(2R)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-oxo-4-[[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]amino]ethylazanium
PubChem CID59367114
Molecular FormulaC30H41F3N8O5+4
Molecular Weight650.70 g/mol
Exact Mass650.31
IUPAC Name2-[2-azaniumylethyl-[(3S)-3-[[(2R)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-oxo-4-[[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]amino]ethylazanium
SMILES[NH3+]CCN(CC[NH3+])C(=O)C[C@H](NC(=O)[C@H]([NH3+])CO)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1c[nH+]c2ccccc2c1
InChIInChI=1S/C30H37F3N8O5/c31-30(32,33)20-7-5-18(6-8-20)13-24(28(45)38-21-14-19-3-1-2-4-23(19)37-16-21)40-29(46)25(39-27(44)22(36)17-42)15-26(43)41(11-9-34)12-10-35/h1-8,14,16,22,24-25,42H,9-13,15,17,34-36H2,(H,38,45)(H,39,44)(H,40,46)/p+4/t22-,24+,25+/m1/s1
InChIKeyNRMDQKYAIFOZPN-VJTSUQJLSA-R
XLogP-2.87
TPSA224.90 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.70
LogP ≤ 5-2.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Analyze 2-[2-azaniumylethyl-[(3S)-3-[[(2R)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-oxo-4-[[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]amino]ethylazanium with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[2-azaniumylethyl-[(3S)-3-[[(2R)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-oxo-4-[[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]amino]ethylazanium?
The IUPAC name of 2-[2-azaniumylethyl-[(3S)-3-[[(2R)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-oxo-4-[[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]amino]ethylazanium (CID 59367114) is 2-[2-azaniumylethyl-[(3S)-3-[[(2R)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-oxo-4-[[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]amino]ethylazanium.
What is the SMILES notation for 2-[2-azaniumylethyl-[(3S)-3-[[(2R)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-oxo-4-[[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]amino]ethylazanium?
The canonical SMILES for 2-[2-azaniumylethyl-[(3S)-3-[[(2R)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-oxo-4-[[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]amino]ethylazanium is [NH3+]CCN(CC[NH3+])C(=O)C[C@H](NC(=O)[C@H]([NH3+])CO)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1c[nH+]c2ccccc2c1.
What is the InChIKey of 2-[2-azaniumylethyl-[(3S)-3-[[(2R)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-oxo-4-[[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]amino]ethylazanium?
The InChIKey is NRMDQKYAIFOZPN-VJTSUQJLSA-R. The full InChI is InChI=1S/C30H37F3N8O5/c31-30(32,33)20-7-5-18(6-8-20)13-24(28(45)38-21-14-19-3-1-2-4-23(19)37-16-21)40-29(46)25(39-27(44)22(36)17-42)15-26(43)41(11-9-34)12-10-35/h1-8,14,16,22,24-25,42H,9-13,15,17,34-36H2,(H,38,45)(H,39,44)(H,40,46)/p+4/t22-,24+,25+/m1/s1.
What are the key properties of 2-[2-azaniumylethyl-[(3S)-3-[[(2R)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-oxo-4-[[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]amino]ethylazanium?
2-[2-azaniumylethyl-[(3S)-3-[[(2R)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-oxo-4-[[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]amino]ethylazanium has a molecular weight of 650.70 g/mol, XLogP of -2.87, 15 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-azaniumylethyl-[(3S)-3-[[(2R)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-oxo-4-[[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butanoyl]amino]ethylazanium is sourced from PubChem (CID 59367114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).