bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]pentyl]-methylazanium

C32H44F3N8O3S+ — CID 88564637

IUPACbis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]pentyl]-methylazanium
SMILESC[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C32H43F3N8O3S/c1-43(15-12-36,16-13-37)14-4-6-25(38)29(44)42-28(20-47)31(46)41-27(17-21-8-10-23(11-9-21)32(33,34)35)30(45)40-24-18-22-5-2-3-7-26(22)39-19-24/h2-3,5,7-11,18-19,25,27-28H,4,6,12-17,20,36-38H2,1H3,(H3-,40,41,42,44,45,46,47)/p+1/t25-,27-,28+/m0/s1
InChIKeyBANMSVUYZXHCHM-RZDMPUFOSA-O
MW677.82 g/mol
LogP1.81
Rot. Bonds17

About bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]pentyl]-methylazanium

bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]pentyl]-methylazanium (PubChem CID 88564637) has the molecular formula C32H44F3N8O3S+ and a molecular weight of 677.82 g/mol. Its IUPAC name is bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]pentyl]-methylazanium.

Molecular Properties

Compound Namebis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]pentyl]-methylazanium
PubChem CID88564637
Molecular FormulaC32H44F3N8O3S+
Molecular Weight677.82 g/mol
Exact Mass677.32
IUPAC Namebis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]pentyl]-methylazanium
SMILESC[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C32H43F3N8O3S/c1-43(15-12-36,16-13-37)14-4-6-25(38)29(44)42-28(20-47)31(46)41-27(17-21-8-10-23(11-9-21)32(33,34)35)30(45)40-24-18-22-5-2-3-7-26(22)39-19-24/h2-3,5,7-11,18-19,25,27-28H,4,6,12-17,20,36-38H2,1H3,(H3-,40,41,42,44,45,46,47)/p+1/t25-,27-,28+/m0/s1
InChIKeyBANMSVUYZXHCHM-RZDMPUFOSA-O
XLogP1.81
TPSA178.25 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.82
LogP ≤ 51.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]pentyl]-methylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]pentyl]-methylazanium?
The IUPAC name of bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]pentyl]-methylazanium (CID 88564637) is bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]pentyl]-methylazanium.
What is the SMILES notation for bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]pentyl]-methylazanium?
The canonical SMILES for bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]pentyl]-methylazanium is C[N+](CCN)(CCN)CCC[C@H](N)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]pentyl]-methylazanium?
The InChIKey is BANMSVUYZXHCHM-RZDMPUFOSA-O. The full InChI is InChI=1S/C32H43F3N8O3S/c1-43(15-12-36,16-13-37)14-4-6-25(38)29(44)42-28(20-47)31(46)41-27(17-21-8-10-23(11-9-21)32(33,34)35)30(45)40-24-18-22-5-2-3-7-26(22)39-19-24/h2-3,5,7-11,18-19,25,27-28H,4,6,12-17,20,36-38H2,1H3,(H3-,40,41,42,44,45,46,47)/p+1/t25-,27-,28+/m0/s1.
What are the key properties of bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]pentyl]-methylazanium?
bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]pentyl]-methylazanium has a molecular weight of 677.82 g/mol, XLogP of 1.81, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-3-sulfanylpropan-2-yl]amino]pentyl]-methylazanium is sourced from PubChem (CID 88564637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).