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

C38H54F3N10O5S3+ — CID 88564840

IUPACbis[2-[(2-amino-3-sulfanylpropanoyl)amino]ethyl]-[(4S)-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium
SMILESC[N+](CCC[C@H](NC(=O)C(N)CS)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1)(CCNC(=O)C(N)CS)CCNC(=O)C(N)CS
InChIInChI=1S/C38H53F3N10O5S3/c1-51(15-12-45-33(52)27(42)20-57,16-13-46-34(53)28(43)21-58)14-4-7-31(49-35(54)29(44)22-59)36(55)50-32(17-23-8-10-25(11-9-23)38(39,40)41)37(56)48-26-18-24-5-2-3-6-30(24)47-19-26/h2-3,5-6,8-11,18-19,27-29,31-32H,4,7,12-17,20-22,42-44H2,1H3,(H7-,45,46,48,49,50,52,53,54,55,56,57,58,59)/p+1/t27?,28?,29?,31-,32+,51?/m0/s1
InChIKeyZRGXSVYZKLNWAN-VWLFNAEFSA-O
MW884.11 g/mol
LogP0.63
Rot. Bonds23

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

bis[2-[(2-amino-3-sulfanylpropanoyl)amino]ethyl]-[(4S)-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium (PubChem CID 88564840) has the molecular formula C38H54F3N10O5S3+ and a molecular weight of 884.11 g/mol. Its IUPAC name is bis[2-[(2-amino-3-sulfanylpropanoyl)amino]ethyl]-[(4S)-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium.

Molecular Properties

Compound Namebis[2-[(2-amino-3-sulfanylpropanoyl)amino]ethyl]-[(4S)-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium
PubChem CID88564840
Molecular FormulaC38H54F3N10O5S3+
Molecular Weight884.11 g/mol
Exact Mass883.34
IUPAC Namebis[2-[(2-amino-3-sulfanylpropanoyl)amino]ethyl]-[(4S)-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium
SMILESC[N+](CCC[C@H](NC(=O)C(N)CS)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1)(CCNC(=O)C(N)CS)CCNC(=O)C(N)CS
InChIInChI=1S/C38H53F3N10O5S3/c1-51(15-12-45-33(52)27(42)20-57,16-13-46-34(53)28(43)21-58)14-4-7-31(49-35(54)29(44)22-59)36(55)50-32(17-23-8-10-25(11-9-23)38(39,40)41)37(56)48-26-18-24-5-2-3-6-30(24)47-19-26/h2-3,5-6,8-11,18-19,27-29,31-32H,4,7,12-17,20-22,42-44H2,1H3,(H7-,45,46,48,49,50,52,53,54,55,56,57,58,59)/p+1/t27?,28?,29?,31-,32+,51?/m0/s1
InChIKeyZRGXSVYZKLNWAN-VWLFNAEFSA-O
XLogP0.63
TPSA236.45 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.11
LogP ≤ 50.63
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-[(2-amino-3-sulfanylpropanoyl)amino]ethyl]-[(4S)-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium?
The IUPAC name of bis[2-[(2-amino-3-sulfanylpropanoyl)amino]ethyl]-[(4S)-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium (CID 88564840) is bis[2-[(2-amino-3-sulfanylpropanoyl)amino]ethyl]-[(4S)-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium.
What is the SMILES notation for bis[2-[(2-amino-3-sulfanylpropanoyl)amino]ethyl]-[(4S)-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium?
The canonical SMILES for bis[2-[(2-amino-3-sulfanylpropanoyl)amino]ethyl]-[(4S)-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium is C[N+](CCC[C@H](NC(=O)C(N)CS)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1)(CCNC(=O)C(N)CS)CCNC(=O)C(N)CS.
What is the InChIKey of bis[2-[(2-amino-3-sulfanylpropanoyl)amino]ethyl]-[(4S)-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium?
The InChIKey is ZRGXSVYZKLNWAN-VWLFNAEFSA-O. The full InChI is InChI=1S/C38H53F3N10O5S3/c1-51(15-12-45-33(52)27(42)20-57,16-13-46-34(53)28(43)21-58)14-4-7-31(49-35(54)29(44)22-59)36(55)50-32(17-23-8-10-25(11-9-23)38(39,40)41)37(56)48-26-18-24-5-2-3-6-30(24)47-19-26/h2-3,5-6,8-11,18-19,27-29,31-32H,4,7,12-17,20-22,42-44H2,1H3,(H7-,45,46,48,49,50,52,53,54,55,56,57,58,59)/p+1/t27?,28?,29?,31-,32+,51?/m0/s1.
What are the key properties of bis[2-[(2-amino-3-sulfanylpropanoyl)amino]ethyl]-[(4S)-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium?
bis[2-[(2-amino-3-sulfanylpropanoyl)amino]ethyl]-[(4S)-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium has a molecular weight of 884.11 g/mol, XLogP of 0.63, 23 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(2-amino-3-sulfanylpropanoyl)amino]ethyl]-[(4S)-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxo-5-[[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentyl]-methylazanium is sourced from PubChem (CID 88564840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).