(2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-ethynylamino]-2-fluorobenzoyl]amino]butanoic acid

C27H25FN8O6 — CID 155546343

IUPAC(2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-ethynylamino]-2-fluorobenzoyl]amino]butanoic acid
SMILESC#CN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCc2nnnn2CC(=O)O)C(=O)O)c(F)c1
InChIInChI=1S/C27H25FN8O6/c1-4-35(12-16-10-19-22(9-14(16)2)29-15(3)30-26(19)40)17-5-6-18(20(28)11-17)25(39)31-21(27(41)42)7-8-23-32-33-34-36(23)13-24(37)38/h1,5-6,9-11,21H,7-8,12-13H2,2-3H3,(H,31,39)(H,37,38)(H,41,42)(H,29,30,40)/t21-/m0/s1
InChIKeyIQAMWMQVSMLMHU-NRFANRHFSA-N
MW576.55 g/mol
LogP1.16
Rot. Bonds11

About (2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-ethynylamino]-2-fluorobenzoyl]amino]butanoic acid

(2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-ethynylamino]-2-fluorobenzoyl]amino]butanoic acid (PubChem CID 155546343) has the molecular formula C27H25FN8O6 and a molecular weight of 576.55 g/mol. Its IUPAC name is (2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-ethynylamino]-2-fluorobenzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-ethynylamino]-2-fluorobenzoyl]amino]butanoic acid
PubChem CID155546343
Molecular FormulaC27H25FN8O6
Molecular Weight576.55 g/mol
Exact Mass576.19
IUPAC Name(2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-ethynylamino]-2-fluorobenzoyl]amino]butanoic acid
SMILESC#CN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCc2nnnn2CC(=O)O)C(=O)O)c(F)c1
InChIInChI=1S/C27H25FN8O6/c1-4-35(12-16-10-19-22(9-14(16)2)29-15(3)30-26(19)40)17-5-6-18(20(28)11-17)25(39)31-21(27(41)42)7-8-23-32-33-34-36(23)13-24(37)38/h1,5-6,9-11,21H,7-8,12-13H2,2-3H3,(H,31,39)(H,37,38)(H,41,42)(H,29,30,40)/t21-/m0/s1
InChIKeyIQAMWMQVSMLMHU-NRFANRHFSA-N
XLogP1.16
TPSA196.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.55
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid
CID 135406649
2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-7-(methanesulfonamido)-7-oxoheptanoic acid
CID 135844864
(2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[[(6S)-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoic acid
CID 136857669
(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-3-(2H-tetrazol-5-ylsulfinyl)propanoic acid
CID 135501172
(2R)-2-[[(4S)-4-carboxy-4-[[2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioic acid
CID 135424052
(2S)-2-[[2-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid
CID 135856545
N-[(4Z)-4-amino-4-hydrazinylidenebutyl]-4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzamide
CID 142994944
tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate
CID 135515172
(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid
CID 135992522
(2S)-2-[[2-[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]acetyl]amino]pentanedioic acid
CID 136649849
(2S)-2-[[2-fluoro-4-[(3-methyl-1-oxo-2H-benzo[f]quinazolin-9-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 135430807
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(4-chloro-2-methylquinolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 15138811

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-ethynylamino]-2-fluorobenzoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-ethynylamino]-2-fluorobenzoyl]amino]butanoic acid (CID 155546343) is (2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-ethynylamino]-2-fluorobenzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-ethynylamino]-2-fluorobenzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-ethynylamino]-2-fluorobenzoyl]amino]butanoic acid is C#CN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCc2nnnn2CC(=O)O)C(=O)O)c(F)c1.
What is the InChIKey of (2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-ethynylamino]-2-fluorobenzoyl]amino]butanoic acid?
The InChIKey is IQAMWMQVSMLMHU-NRFANRHFSA-N. The full InChI is InChI=1S/C27H25FN8O6/c1-4-35(12-16-10-19-22(9-14(16)2)29-15(3)30-26(19)40)17-5-6-18(20(28)11-17)25(39)31-21(27(41)42)7-8-23-32-33-34-36(23)13-24(37)38/h1,5-6,9-11,21H,7-8,12-13H2,2-3H3,(H,31,39)(H,37,38)(H,41,42)(H,29,30,40)/t21-/m0/s1.
What are the key properties of (2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-ethynylamino]-2-fluorobenzoyl]amino]butanoic acid?
(2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-ethynylamino]-2-fluorobenzoyl]amino]butanoic acid has a molecular weight of 576.55 g/mol, XLogP of 1.16, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-ethynylamino]-2-fluorobenzoyl]amino]butanoic acid is sourced from PubChem (CID 155546343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).