(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid

C37H39F3N6O14 — CID 135998836

IUPAC(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H38N6O12.C2HF3O2/c1-3-16-41(18-20-4-9-24-23(17-20)32(47)37-19(2)36-24)22-7-5-21(6-8-22)31(46)40-27(35(52)53)11-14-29(43)38-25(33(48)49)10-13-28(42)39-26(34(50)51)12-15-30(44)45;3-2(4,5)1(6)7/h1,4-9,17,25-27H,10-16,18H2,2H3,(H,38,43)(H,39,42)(H,40,46)(H,44,45)(H,48,49)(H,50,51)(H,52,53)(H,36,37,47);(H,6,7)/t25-,26-,27-;/m0./s1
InChIKeyJRLSNDQEOUBBGG-JCVJZEPNSA-N
MW848.74 g/mol
LogP1.25
Rot. Bonds20

About (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid (PubChem CID 135998836) has the molecular formula C37H39F3N6O14 and a molecular weight of 848.74 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
PubChem CID135998836
Molecular FormulaC37H39F3N6O14
Molecular Weight848.74 g/mol
Exact Mass848.25
IUPAC Name(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H38N6O12.C2HF3O2/c1-3-16-41(18-20-4-9-24-23(17-20)32(47)37-19(2)36-24)22-7-5-21(6-8-22)31(46)40-27(35(52)53)11-14-29(43)38-25(33(48)49)10-13-28(42)39-26(34(50)51)12-15-30(44)45;3-2(4,5)1(6)7/h1,4-9,17,25-27H,10-16,18H2,2H3,(H,38,43)(H,39,42)(H,40,46)(H,44,45)(H,48,49)(H,50,51)(H,52,53)(H,36,37,47);(H,6,7)/t25-,26-,27-;/m0./s1
InChIKeyJRLSNDQEOUBBGG-JCVJZEPNSA-N
XLogP1.25
TPSA322.79 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.74
LogP ≤ 51.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid (CID 135998836) is (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JRLSNDQEOUBBGG-JCVJZEPNSA-N. The full InChI is InChI=1S/C35H38N6O12.C2HF3O2/c1-3-16-41(18-20-4-9-24-23(17-20)32(47)37-19(2)36-24)22-7-5-21(6-8-22)31(46)40-27(35(52)53)11-14-29(43)38-25(33(48)49)10-13-28(42)39-26(34(50)51)12-15-30(44)45;3-2(4,5)1(6)7/h1,4-9,17,25-27H,10-16,18H2,2H3,(H,38,43)(H,39,42)(H,40,46)(H,44,45)(H,48,49)(H,50,51)(H,52,53)(H,36,37,47);(H,6,7)/t25-,26-,27-;/m0./s1.
What are the key properties of (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid has a molecular weight of 848.74 g/mol, XLogP of 1.25, 20 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135998836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).