(2S)-2-[[(4S)-4-carboxy-4-[[(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]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid

C42H46F3N7O17 — CID 135998840

IUPAC(2S)-2-[[(4S)-4-carboxy-4-[[(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]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)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C40H45N7O15.C2HF3O2/c1-3-18-47(20-22-4-9-26-25(19-22)36(54)42-21(2)41-26)24-7-5-23(6-8-24)35(53)46-30(40(61)62)12-16-33(50)44-28(38(57)58)10-14-31(48)43-27(37(55)56)11-15-32(49)45-29(39(59)60)13-17-34(51)52;3-2(4,5)1(6)7/h1,4-9,19,27-30H,10-18,20H2,2H3,(H,43,48)(H,44,50)(H,45,49)(H,46,53)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,41,42,54);(H,6,7)/t27-,28-,29-,30-;/m0./s1
InChIKeyUJKXWCBROVMUQQ-IEGYNWRZSA-N
MW977.86 g/mol
LogP0.60
Rot. Bonds25

About (2S)-2-[[(4S)-4-carboxy-4-[[(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]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[(4S)-4-carboxy-4-[[(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]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid (PubChem CID 135998840) has the molecular formula C42H46F3N7O17 and a molecular weight of 977.86 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-carboxy-4-[[(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]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(4S)-4-carboxy-4-[[(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]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
PubChem CID135998840
Molecular FormulaC42H46F3N7O17
Molecular Weight977.86 g/mol
Exact Mass977.29
IUPAC Name(2S)-2-[[(4S)-4-carboxy-4-[[(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]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)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C40H45N7O15.C2HF3O2/c1-3-18-47(20-22-4-9-26-25(19-22)36(54)42-21(2)41-26)24-7-5-23(6-8-24)35(53)46-30(40(61)62)12-16-33(50)44-28(38(57)58)10-14-31(48)43-27(37(55)56)11-15-32(49)45-29(39(59)60)13-17-34(51)52;3-2(4,5)1(6)7/h1,4-9,19,27-30H,10-18,20H2,2H3,(H,43,48)(H,44,50)(H,45,49)(H,46,53)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,41,42,54);(H,6,7)/t27-,28-,29-,30-;/m0./s1
InChIKeyUJKXWCBROVMUQQ-IEGYNWRZSA-N
XLogP0.60
TPSA389.19 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.86
LogP ≤ 50.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(4S)-4-carboxy-4-[[(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]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

CB 3717
CID 135402053
Bgc 945
CID 135487419
N-(4-(((3,4-Dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl)-2-propyn-1-ylamino)benzoyl)-L-glutamic acid
CID 135400203
2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid
CID 135456000
Dideazafolate
CID 135517463
Bgc-638
CID 135565011
10-Propargyl-5,8-dideazafolic acid
CID 135438608
10-Formyl-5,8-dideazafolate
CID 135566959
(S)-2-{2-Fluoro-4-[(3-methyl-1-oxo-1,2-dihydro-benzo[f]quinazolin-9-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 135430807
(S)-2-{4-[Methyl-(3-methyl-1-oxo-1,2-dihydro-benzo[f]quinazolin-9-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 135469124
(2R)-2-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]butanoyl]-methylamino]pentanedioic acid
CID 135501213
2-(4-Carboxy-4-{4-[(2-methyl-4-oxo-4,6,7,8-tetrahydro-3H-cyclopenta[g]quinazolin-6-yl)-prop-2-ynyl-amino]-benzoylamino}-butyrylamino)-pentanedioic acid
CID 135506405

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[(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]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[(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]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid (CID 135998840) is (2S)-2-[[(4S)-4-carboxy-4-[[(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]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-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]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-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]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)N[C@@H](CCC(=O)O)C(=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-[[(4S)-4-carboxy-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UJKXWCBROVMUQQ-IEGYNWRZSA-N. The full InChI is InChI=1S/C40H45N7O15.C2HF3O2/c1-3-18-47(20-22-4-9-26-25(19-22)36(54)42-21(2)41-26)24-7-5-23(6-8-24)35(53)46-30(40(61)62)12-16-33(50)44-28(38(57)58)10-14-31(48)43-27(37(55)56)11-15-32(49)45-29(39(59)60)13-17-34(51)52;3-2(4,5)1(6)7/h1,4-9,19,27-30H,10-18,20H2,2H3,(H,43,48)(H,44,50)(H,45,49)(H,46,53)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,41,42,54);(H,6,7)/t27-,28-,29-,30-;/m0./s1.
What are the key properties of (2S)-2-[[(4S)-4-carboxy-4-[[(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]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[(4S)-4-carboxy-4-[[(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]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid has a molecular weight of 977.86 g/mol, XLogP of 0.60, 25 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4S)-4-carboxy-4-[[(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]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135998840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).